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CHEMDIV-ZINC06780604

 MMsINC code: MMs01021292
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1c2c(N(CC1C)C(=O)CCC(=O)N1CC(N(CC1)c1cc(ccc1)C)C)cccc2
InChI:   InChI=1/C25H31N3O3/c1-18-7-6-8-21(15-18)27-14-13-26(16-19(27)2)24(29)11-12-25(30)28-17-20(3)31-23-10-5-4-9-22(23)28/h4-10,15,19-20H,11-14,16-17H2,1-3H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.50955  SlogP: 3.62642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469385  Sterimol/B1: 3.53035  Sterimol/B2: 4.70197  Sterimol/B3: 5.19498
  Sterimol/B4: 6.14801  Sterimol/L: 21.185 
 
 Surface and Volume Properties
  Accessible surface: 737.573  Positive charged surface: 509.935  Negative charged surface: 227.638  Volume: 420.875
  Hydrophobic surface: 631.942  Hydrophilic surface: 105.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.