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ENAMINE-ZINC02644147

 MMsINC code: MMs01270886
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(C(C(=O)N2CCc3c(C2)cccc3)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C21H27N3O3/c1-14-7-10-21(11-8-14)19(26)24(20(27)22-21)15(2)18(25)23-12-9-16-5-3-4-6-17(16)13-23/h3-6,14-15H,7-13H2,1-2H3,(H,22,27)/t14-,15-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.36641  SlogP: 2.72687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524354  Sterimol/B1: 3.69495  Sterimol/B2: 3.79339  Sterimol/B3: 4.01465
  Sterimol/B4: 4.50303  Sterimol/L: 19.2747 
 
 Surface and Volume Properties
  Accessible surface: 615.03  Positive charged surface: 411.739  Negative charged surface: 203.291  Volume: 359.625
  Hydrophobic surface: 485.224  Hydrophilic surface: 129.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.