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CHEMDIV-ZINC01447639

 MMsINC code: MMs00865922
Type: Neutral
Formula: C25H26N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N2CC(CCC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H26N4O/c1-18-7-6-14-28(15-18)24-23-22(19-8-4-3-5-9-19)16-29(25(23)27-17-26-24)20-10-12-21(30-2)13-11-20/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.20392  SlogP: 5.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843076  Sterimol/B1: 2.35776  Sterimol/B2: 4.12669  Sterimol/B3: 6.15191
  Sterimol/B4: 7.2503  Sterimol/L: 18.5644 
 
 Surface and Volume Properties
  Accessible surface: 665.853  Positive charged surface: 476.094  Negative charged surface: 186.409  Volume: 403.5
  Hydrophobic surface: 570.49  Hydrophilic surface: 95.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.