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CHEMDIV-ZINC06944429

 MMsINC code: MMs01067260
Type: Neutral
Formula: C23H25N5O3
SMILES:   o1cccc1CCNC(=O)C(N1N=C(c2c(nn(c2C)-c2ccccc2)C1=O)C)CC
InChI:   InChI=1/C23H25N5O3/c1-4-19(22(29)24-13-12-18-11-8-14-31-18)28-23(30)21-20(15(2)25-28)16(3)27(26-21)17-9-6-5-7-10-17/h5-11,14,19H,4,12-13H2,1-3H3,(H,24,29)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=143.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.99553  SlogP: 3.09099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890384  Sterimol/B1: 2.50643  Sterimol/B2: 3.07202  Sterimol/B3: 6.14501
  Sterimol/B4: 8.75082  Sterimol/L: 21.4606 
 
 Surface and Volume Properties
  Accessible surface: 726.841  Positive charged surface: 421.218  Negative charged surface: 305.623  Volume: 405.5
  Hydrophobic surface: 593.551  Hydrophilic surface: 133.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.