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NCID-ZINC05807714

 MMsINC code: MMs02498007
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(CC)c1ccc(cc1)C1=NN(CC)C(=O)C(C1)C1C(=NN(C1=O)c1ccccc1)C
InChI:   InChI=1/C24H26N4O3/c1-4-27-23(29)20(15-21(26-27)17-11-13-19(14-12-17)31-5-2)22-16(3)25-28(24(22)30)18-9-7-6-8-10-18/h6-14,20,22H,4-5,15H2,1-3H3/t20-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=123.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.79626  SlogP: 3.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612351  Sterimol/B1: 2.20311  Sterimol/B2: 2.54927  Sterimol/B3: 5.20384
  Sterimol/B4: 13.1041  Sterimol/L: 17.256 
 
 Surface and Volume Properties
  Accessible surface: 696.285  Positive charged surface: 445.63  Negative charged surface: 250.655  Volume: 404.25
  Hydrophobic surface: 587.433  Hydrophilic surface: 108.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.