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ENAMINE-ZINC06552405

 MMsINC code: MMs01672198
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(=O)NC1(c1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-17-13-14-20(15-18(17)2)25(19-9-5-3-6-10-19)23(30)28(24(31)27-25)16-22(29)26-21-11-7-4-8-12-21/h3,5-6,9-10,13-15,21H,4,7-8,11-12,16H2,1-2H3,(H,26,29)(H,27,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.16184  SlogP: 3.85924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997642  Sterimol/B1: 2.13316  Sterimol/B2: 4.50976  Sterimol/B3: 4.69081
  Sterimol/B4: 8.77249  Sterimol/L: 19.333 
 
 Surface and Volume Properties
  Accessible surface: 714.19  Positive charged surface: 459.906  Negative charged surface: 254.284  Volume: 414.125
  Hydrophobic surface: 606.061  Hydrophilic surface: 108.129
 
 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.