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NCID-ZINC03953839

 MMsINC code: MMs02382071
Type: Neutral
Formula: C30H21N4+
SMILES:   [n+]1(c2cc(N)c3c(c2nc2c4c(cccc4)c(N)cc12)cccc3)-c1c2c(ccc1)c
ccc2
InChI:   InChI=1/C30H20N4/c31-24-16-27-29(22-13-5-3-11-20(22)24)33-30-23-14-6-4-12-21(23)25(32)17-28(30)34(27)26-15-7-9-18-8-1-2-10-19(18)26/h1-17H,(H3,31,32)/p+1

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Potential Energy
Epot(MMFF94)=204.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.526 g/mol  logS: -9.26844  SlogP: 6.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15478  Sterimol/B1: 2.76911  Sterimol/B2: 3.01625  Sterimol/B3: 7.21209
  Sterimol/B4: 11.4347  Sterimol/L: 14.6045 
 
 Surface and Volume Properties
  Accessible surface: 673.995  Positive charged surface: 372.768  Negative charged surface: 277.186  Volume: 425.625
  Hydrophobic surface: 549.938  Hydrophilic surface: 124.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.