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NIH-ZINC02501968

 MMsINC code: MMs02524096
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1Nc2n(ncc2/C(=N/C(=O)C(CC)CC)/N1c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H23N5O2/c1-3-16(4-2)22(29)25-20-19-15-24-28(18-13-9-6-10-14-18)21(19)26-23(30)27(20)17-11-7-5-8-12-17/h5-16H,3-4H2,1-2H3,(H,26,30)/b25-20-

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Potential Energy
Epot(MMFF94)=185.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -6.04436  SlogP: 4.6338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450523  Sterimol/B1: 3.53818  Sterimol/B2: 3.76232  Sterimol/B3: 5.2061
  Sterimol/B4: 5.52235  Sterimol/L: 18.2064 
 
 Surface and Volume Properties
  Accessible surface: 619.882  Positive charged surface: 368.216  Negative charged surface: 251.666  Volume: 378.625
  Hydrophobic surface: 492.723  Hydrophilic surface: 127.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.