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CHEMDIV-ZINC06737977

 MMsINC code: MMs01006253
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CCN(CC1)CCC
InChI:   InChI=1/C23H26N4O2/c1-3-9-26-10-12-27(13-11-26)18-14-17(24-4-2)19-20-21(18)25-29-23(20)16-8-6-5-7-15(16)22(19)28/h5-8,14,24H,3-4,9-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=207.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -5.32719  SlogP: 4.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386394  Sterimol/B1: 2.72356  Sterimol/B2: 4.52628  Sterimol/B3: 4.81845
  Sterimol/B4: 7.71483  Sterimol/L: 19.7583 
 
 Surface and Volume Properties
  Accessible surface: 669.618  Positive charged surface: 476.708  Negative charged surface: 187.277  Volume: 381.125
  Hydrophobic surface: 534.007  Hydrophilic surface: 135.611
 
 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


MMs01006254
CHEMDIV-ZINC06737977