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PUBCHEM-ZINC06417422

 MMsINC code: MMs03718531
Type: Neutral
Formula: C26H36N2O3
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,21-22,24H,4-5,10-17H2,1-3H3/t21-,22+,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -4.52391  SlogP: 4.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442102  Sterimol/B1: 2.27762  Sterimol/B2: 3.01884  Sterimol/B3: 4.32691
  Sterimol/B4: 7.02458  Sterimol/L: 22.3378 
 
 Surface and Volume Properties
  Accessible surface: 702.069  Positive charged surface: 526  Negative charged surface: 176.069  Volume: 428.375
  Hydrophobic surface: 601.249  Hydrophilic surface: 100.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03718532
PUBCHEM-ZINC06417422