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ENAMINE-ZINC05262522

 MMsINC code: MMs01603875
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)c2ccccc2)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C21H29N3O3/c1-3-7-17(16-8-5-4-6-9-16)22-18(25)14-24-19(26)21(23-20(24)27)12-10-15(2)11-13-21/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -5.00552  SlogP: 3.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657313  Sterimol/B1: 2.06713  Sterimol/B2: 3.05228  Sterimol/B3: 4.67348
  Sterimol/B4: 8.30863  Sterimol/L: 19.3857 
 
 Surface and Volume Properties
  Accessible surface: 657.444  Positive charged surface: 435.721  Negative charged surface: 221.722  Volume: 371.125
  Hydrophobic surface: 506.903  Hydrophilic surface: 150.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.