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CHEMDIV-ZINC06807128

 MMsINC code: MMs01034606
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCC(C)c1ccccc1)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C24H24N4O/c1-18(20-11-5-3-6-12-20)17-25-23(29)22-19(2)26-28(21-13-7-4-8-14-21)24(22)27-15-9-10-16-27/h3-16,18H,17H2,1-2H3,(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -4.5018  SlogP: 4.50492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504039  Sterimol/B1: 2.28532  Sterimol/B2: 3.57399  Sterimol/B3: 4.3287
  Sterimol/B4: 9.30153  Sterimol/L: 19.2718 
 
 Surface and Volume Properties
  Accessible surface: 672.678  Positive charged surface: 372.097  Negative charged surface: 300.581  Volume: 389.5
  Hydrophobic surface: 588.476  Hydrophilic surface: 84.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.