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CHEMDIV-ZINC04910947

 MMsINC code: MMs00964575
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NCCCN(CC)CC)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C
InChI:   InChI=1/C25H32N4O/c1-5-29(6-2)15-9-14-26-25(30)21-17-24(27-22-11-8-7-10-20(21)22)28-23-16-18(3)12-13-19(23)4/h7-8,10-13,16-17H,5-6,9,14-15H2,1-4H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -5.4396  SlogP: 5.05694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356803  Sterimol/B1: 2.24212  Sterimol/B2: 5.29295  Sterimol/B3: 6.3475
  Sterimol/B4: 7.05815  Sterimol/L: 19.9995 
 
 Surface and Volume Properties
  Accessible surface: 754.799  Positive charged surface: 507.366  Negative charged surface: 241.704  Volume: 423.875
  Hydrophobic surface: 647.1  Hydrophilic surface: 107.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00964576
CHEMDIV-ZINC04910947