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ENAMINE-ZINC03462358

 MMsINC code: MMs01457879
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCCCC2)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H29N3O3/c1-2-21(16-11-7-6-8-12-16)19(26)24(20(27)23-21)15-18(25)22-17-13-9-4-3-5-10-14-17/h6-8,11-12,17H,2-5,9-10,13-15H2,1H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -5.00552  SlogP: 3.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859582  Sterimol/B1: 2.56311  Sterimol/B2: 3.76151  Sterimol/B3: 4.93969
  Sterimol/B4: 6.52249  Sterimol/L: 17.6859 
 
 Surface and Volume Properties
  Accessible surface: 631.286  Positive charged surface: 416.735  Negative charged surface: 214.551  Volume: 366.25
  Hydrophobic surface: 505.856  Hydrophilic surface: 125.43
 
 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.