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ENAMINE-ZINC04469370

 MMsINC code: MMs01539763
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(CC)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C21H29N3O3/c1-4-15(3)16-5-7-17(8-6-16)22-18(25)13-24-19(26)21(23-20(24)27)11-9-14(2)10-12-21/h5-8,14-15H,4,9-13H2,1-3H3,(H,22,25)(H,23,27)/t14-,15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -6.03686  SlogP: 3.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377902  Sterimol/B1: 3.41608  Sterimol/B2: 3.56104  Sterimol/B3: 4.40947
  Sterimol/B4: 5.80034  Sterimol/L: 20.818 
 
 Surface and Volume Properties
  Accessible surface: 667.01  Positive charged surface: 450.588  Negative charged surface: 216.422  Volume: 371.25
  Hydrophobic surface: 478.636  Hydrophilic surface: 188.374
 
 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.