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NCID-ZINC05765566

 MMsINC code: MMs02496512
Type: Neutral
Formula: C35H30N4+2
SMILES:   [n+]1(cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C)C[n+]1cc2c(cc1)c(c1
[nH]c3c(c1c2C)cccc3)C
InChI:   InChI=1/C35H28N4/c1-20-28-17-38(15-13-24(28)22(3)34-32(20)26-9-5-7-11-30(26)36-34)19-39-16-14-25-23(4)35-33(21(2)29(25)18-39)27-10-6-8-12-31(27)37-35/h5-18H,19H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.653 g/mol  logS: -9.40538  SlogP: 7.84288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910779  Sterimol/B1: 2.10861  Sterimol/B2: 3.64573  Sterimol/B3: 5.78277
  Sterimol/B4: 9.34541  Sterimol/L: 22.3424 
 
 Surface and Volume Properties
  Accessible surface: 804.31  Positive charged surface: 462.395  Negative charged surface: 295.15  Volume: 505.375
  Hydrophobic surface: 726.592  Hydrophilic surface: 77.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.