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CHEMDIV-ZINC06817488

 MMsINC code: MMs01040996
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(N(c2ncccc12)CC(=O)NCCCc1ccccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H26N4O2/c1-18-12-13-21(16-19(18)2)29-25(31)22-11-7-15-27-24(22)28(29)17-23(30)26-14-6-10-20-8-4-3-5-9-20/h3-5,7-9,11-13,15-16H,6,10,14,17H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.40478  SlogP: 3.82921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064096  Sterimol/B1: 1.969  Sterimol/B2: 3.37554  Sterimol/B3: 4.9112
  Sterimol/B4: 12.5898  Sterimol/L: 18.3532 
 
 Surface and Volume Properties
  Accessible surface: 742.664  Positive charged surface: 474.866  Negative charged surface: 267.798  Volume: 413.125
  Hydrophobic surface: 644.863  Hydrophilic surface: 97.801
 
 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.