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PUBCHEM-ZINC03649693

 MMsINC code: MMs03033562
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)c1nc2c(cc(NC(=O)c3ccc(N(CC)CC)cc3)cc2)c(c1)C
InChI:   InChI=1/C25H30N4O2/c1-4-28(5-2)21-9-6-19(7-10-21)25(30)26-20-8-11-23-22(17-20)18(3)16-24(27-23)29-12-14-31-15-13-29/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.52931  SlogP: 4.47832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264881  Sterimol/B1: 1.969  Sterimol/B2: 3.19025  Sterimol/B3: 5.62905
  Sterimol/B4: 5.89544  Sterimol/L: 21.4075 
 
 Surface and Volume Properties
  Accessible surface: 736.005  Positive charged surface: 516.604  Negative charged surface: 213.724  Volume: 422
  Hydrophobic surface: 596.74  Hydrophilic surface: 139.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.