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CHEMDIV-ZINC00751903

 MMsINC code: MMs00858400
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1C(CN(CC1C)C(=O)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1)C
InChI:   InChI=1/C24H26N4O3/c1-16-9-11-19(12-10-16)23(29)26-22-21(13-25-28(22)20-7-5-4-6-8-20)24(30)27-14-17(2)31-18(3)15-27/h4-13,17-18H,14-15H2,1-3H3,(H,26,29)/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=175.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.28  SlogP: 3.68242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808675  Sterimol/B1: 2.4594  Sterimol/B2: 3.61658  Sterimol/B3: 4.30112
  Sterimol/B4: 11.0293  Sterimol/L: 16.2128 
 
 Surface and Volume Properties
  Accessible surface: 686.447  Positive charged surface: 433.317  Negative charged surface: 253.131  Volume: 404.5
  Hydrophobic surface: 575.943  Hydrophilic surface: 110.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.