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IBS-ZINC05100341

 MMsINC code: MMs01922554
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3
InChI:   InChI=1/C23H29N5O/c1-3-15(2)25-23(29)19-20-22(27-18-12-8-7-11-17(18)26-20)28(21(19)24)14-13-16-9-5-4-6-10-16/h7-9,11-12,15H,3-6,10,13-14,24H2,1-2H3,(H,25,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -5.54822  SlogP: 4.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578459  Sterimol/B1: 2.433  Sterimol/B2: 5.0095  Sterimol/B3: 5.44043
  Sterimol/B4: 9.08578  Sterimol/L: 17.3101 
 
 Surface and Volume Properties
  Accessible surface: 703.918  Positive charged surface: 480.613  Negative charged surface: 223.305  Volume: 400.125
  Hydrophobic surface: 547.495  Hydrophilic surface: 156.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.