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NCID-ZINC05597211

 MMsINC code: MMs02478813
Type: Neutral
Formula: C27H36N6O+2
SMILES:   O=C(Nc1[n+](n-2c(c1)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)cc1)C)NCCC
[N+](C)(C)C
InChI:   InChI=1/C27H34N6O/c1-30(2)21-14-12-20(13-15-21)18-23-22-10-7-8-11-24(22)32-25(23)19-26(31(32)3)29-27(34)28-16-9-17-33(4,5)6/h7-8,10-15,18-19H,9,16-17H2,1-6H3/p+2/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.626 g/mol  logS: -4.19186  SlogP: 3.66439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301825  Sterimol/B1: 1.969  Sterimol/B2: 3.43381  Sterimol/B3: 3.78132
  Sterimol/B4: 12.4628  Sterimol/L: 20.88 
 
 Surface and Volume Properties
  Accessible surface: 782.368  Positive charged surface: 627.472  Negative charged surface: 154.896  Volume: 476.875
  Hydrophobic surface: 649.912  Hydrophilic surface: 132.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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.