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CHEMDIV-ZINC06720130

 MMsINC code: MMs00999282
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CCCCC)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-2-3-8-17-30-19-15-13-18(14-16-19)25(29)28-21-10-5-4-9-20(21)24-26-22-11-6-7-12-23(22)27-24/h4-7,9-16H,2-3,8,17H2,1H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -8.07003  SlogP: 6.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016129  Sterimol/B1: 2.53359  Sterimol/B2: 3.72332  Sterimol/B3: 6.10444
  Sterimol/B4: 7.45322  Sterimol/L: 20.406 
 
 Surface and Volume Properties
  Accessible surface: 714.123  Positive charged surface: 448.725  Negative charged surface: 265.398  Volume: 402.25
  Hydrophobic surface: 628.737  Hydrophilic surface: 85.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.