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CHEMDIV-ZINC04936222

 MMsINC code: MMs00970943
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C
InChI:   InChI=1/C23H29N5O/c1-16-21(17(2)28-23(24-16)25-18(3)26-28)9-10-22(29)27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-8,20H,9-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -4.27353  SlogP: 4.18499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831558  Sterimol/B1: 2.17715  Sterimol/B2: 3.06733  Sterimol/B3: 6.69947
  Sterimol/B4: 7.91185  Sterimol/L: 19.3694 
 
 Surface and Volume Properties
  Accessible surface: 700.535  Positive charged surface: 456.658  Negative charged surface: 243.877  Volume: 398.25
  Hydrophobic surface: 591.513  Hydrophilic surface: 109.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.