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CHEMDIV-ZINC02086700

 MMsINC code: MMs00870526
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CCCC)c1cc(ccc1)C1Nc2c(NC=3C1C(=O)CC(C=3)(C)C)cccc2
InChI:   InChI=1/C25H30N2O2/c1-4-5-13-29-18-10-8-9-17(14-18)24-23-21(15-25(2,3)16-22(23)28)26-19-11-6-7-12-20(19)27-24/h6-12,14-15,23-24,26-27H,4-5,13,16H2,1-3H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.59144  SlogP: 6.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986454  Sterimol/B1: 2.7061  Sterimol/B2: 5.83134  Sterimol/B3: 6.0889
  Sterimol/B4: 6.55848  Sterimol/L: 18.4949 
 
 Surface and Volume Properties
  Accessible surface: 688.735  Positive charged surface: 472.86  Negative charged surface: 215.875  Volume: 397.625
  Hydrophobic surface: 572.647  Hydrophilic surface: 116.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.