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ENAMINE-ZINC04469021

 MMsINC code: MMs01539525
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C21H27N3O3/c1-14-7-5-8-15(2)24(14)18(25)13-23-19(26)21(22-20(23)27)12-6-10-16-9-3-4-11-17(16)21/h3-4,9,11,14-15H,5-8,10,12-13H2,1-2H3,(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)=158.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.1784  SlogP: 2.87097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942743  Sterimol/B1: 2.95219  Sterimol/B2: 4.09885  Sterimol/B3: 4.31494
  Sterimol/B4: 7.14085  Sterimol/L: 15.3469 
 
 Surface and Volume Properties
  Accessible surface: 589.764  Positive charged surface: 399.815  Negative charged surface: 189.949  Volume: 355.375
  Hydrophobic surface: 464.342  Hydrophilic surface: 125.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.