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ENAMINE-ZINC02644146

 MMsINC code: MMs01270885
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3691 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: 0.0728554  Sterimol/B1: 3.43129  Sterimol/B2: 3.60034  Sterimol/B3: 4.61598
  Sterimol/B4: 5.00041  Sterimol/L: 18.7004 
 
 Surface and Volume Properties
  Accessible surface: 613.618  Positive charged surface: 403.06  Negative charged surface: 210.558  Volume: 357.375
  Hydrophobic surface: 486.228  Hydrophilic surface: 127.39
 
 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.