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NCID-ZINC05716645

 MMsINC code: MMs02488812
Type: Neutral
Formula: C20H29N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C20H29N3O4/c1-13(2)11-17(20(26)27)23-19(25)16(12-14-7-4-3-5-8-14)22-18(24)15-9-6-10-21-15/h3-5,7-8,13,15-17,21H,6,9-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.63963  SlogP: 1.08137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128432  Sterimol/B1: 2.80205  Sterimol/B2: 3.13177  Sterimol/B3: 6.90728
  Sterimol/B4: 7.58189  Sterimol/L: 16.2259 
 
 Surface and Volume Properties
  Accessible surface: 650.012  Positive charged surface: 443.708  Negative charged surface: 206.305  Volume: 370.625
  Hydrophobic surface: 445.804  Hydrophilic surface: 204.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.