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PUBCHEM-ZINC04184880

 MMsINC code: MMs03096914
Type: Neutral
Formula: C29H37N5O4
SMILES:   O1CCCC1CNC(=O)CN1CN(C2(CCN(CC2)C(=O)Nc2ccc(cc2)CC)C1=O)c1ccc
cc1
InChI:   InChI=1/C29H37N5O4/c1-2-22-10-12-23(13-11-22)31-28(37)32-16-14-29(15-17-32)27(36)33(21-34(29)24-7-4-3-5-8-24)20-26(35)30-19-25-9-6-18-38-25/h3-5,7-8,10-13,25H,2,6,9,14-21H2,1H3,(H,30,35)(H,31,37)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.646 g/mol  logS: -5.37398  SlogP: 3.21697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078445  Sterimol/B1: 2.38237  Sterimol/B2: 4.36789  Sterimol/B3: 5.32363
  Sterimol/B4: 10.4069  Sterimol/L: 23.6135 
 
 Surface and Volume Properties
  Accessible surface: 858.711  Positive charged surface: 610.667  Negative charged surface: 248.043  Volume: 503.75
  Hydrophobic surface: 723.228  Hydrophilic surface: 135.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.