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CHEMDIV-ZINC07003912

 MMsINC code: MMs01070219
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NCCC=1CCCCC=1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C25H30N4O/c1-4-19-10-12-21(13-11-19)29-24-23(18(3)28-29)22(16-17(2)27-24)25(30)26-15-14-20-8-6-5-7-9-20/h8,10-13,16H,4-7,9,14-15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -7.09379  SlogP: 5.22001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237848  Sterimol/B1: 2.77724  Sterimol/B2: 4.12012  Sterimol/B3: 4.27184
  Sterimol/B4: 6.80155  Sterimol/L: 23.4128 
 
 Surface and Volume Properties
  Accessible surface: 742.823  Positive charged surface: 507.426  Negative charged surface: 229.75  Volume: 414.625
  Hydrophobic surface: 663.791  Hydrophilic surface: 79.032
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.