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NCID-ZINC01731193

 MMsINC code: MMs02354086
Type: Neutral
Formula: C25H20N4
SMILES:   n1c(nc(nc1Cc1c2c(ccc1)cccc2)N)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H20N4/c26-25-28-23(15-19-11-5-9-17-7-1-3-13-21(17)19)27-24(29-25)16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2,(H2,26,27,28,29)

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Potential Energy
Epot(MMFF94)=59.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.463 g/mol  logS: -7.79808  SlogP: 4.94174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644365  Sterimol/B1: 3.44288  Sterimol/B2: 3.65234  Sterimol/B3: 3.97587
  Sterimol/B4: 6.73436  Sterimol/L: 17.2475 
 
 Surface and Volume Properties
  Accessible surface: 645.732  Positive charged surface: 388.422  Negative charged surface: 238.666  Volume: 373.625
  Hydrophobic surface: 553.97  Hydrophilic surface: 91.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.