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ENAMINE-ZINC03348672

 MMsINC code: MMs01388067
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C(NC(=O)NC1CCCCC1)C(N1CCC(=CC1)c1ccccc1)C
InChI:   InChI=1/C21H29N3O2/c1-16(20(25)23-21(26)22-19-10-6-3-7-11-19)24-14-12-18(13-15-24)17-8-4-2-5-9-17/h2,4-5,8-9,12,16,19H,3,6-7,10-11,13-15H2,1H3,(H2,22,23,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.00195  SlogP: 3.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291307  Sterimol/B1: 2.12596  Sterimol/B2: 2.94834  Sterimol/B3: 4.18847
  Sterimol/B4: 8.04612  Sterimol/L: 20.9001 
 
 Surface and Volume Properties
  Accessible surface: 663.579  Positive charged surface: 476.179  Negative charged surface: 187.401  Volume: 363.625
  Hydrophobic surface: 541.734  Hydrophilic surface: 121.845
 
 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


MMs01388068
ENAMINE-ZINC03348672