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ENAMINE-ZINC06078956

 MMsINC code: MMs01652951
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC12CCc1c(C2)cccc1
InChI:   InChI=1/C21H27N3O3/c1-14-6-2-5-9-17(14)22-18(25)13-24-19(26)21(23-20(24)27)11-10-15-7-3-4-8-16(15)12-21/h3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,22,25)(H,23,27)/t14-,17+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.09498  SlogP: 2.16074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779122  Sterimol/B1: 2.10334  Sterimol/B2: 4.25133  Sterimol/B3: 4.96545
  Sterimol/B4: 6.73125  Sterimol/L: 18.1111 
 
 Surface and Volume Properties
  Accessible surface: 623.056  Positive charged surface: 416.697  Negative charged surface: 206.359  Volume: 360.25
  Hydrophobic surface: 495.691  Hydrophilic surface: 127.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.