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PUBCHEM-ZINC04561349

 MMsINC code: MMs03134285
Type: Neutral
Formula: C24H32N4O3
SMILES:   O1CCCC1CN(C(=O)c1ncc(nc1)C)CCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H32N4O3/c1-18(10-11-20-7-4-3-5-8-20)27-23(29)12-13-28(17-21-9-6-14-31-21)24(30)22-16-25-19(2)15-26-22/h3-5,7-8,15-16,18,21H,6,9-14,17H2,1-2H3,(H,27,29)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -2.48291  SlogP: 2.93379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386451  Sterimol/B1: 2.13013  Sterimol/B2: 3.02879  Sterimol/B3: 4.18707
  Sterimol/B4: 10.1621  Sterimol/L: 20.2199 
 
 Surface and Volume Properties
  Accessible surface: 769.323  Positive charged surface: 551.096  Negative charged surface: 218.227  Volume: 430.125
  Hydrophobic surface: 661.481  Hydrophilic surface: 107.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.