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CHEMBRIDGE-ZINC04160108

 MMsINC code: MMs00764018
Type: Neutral
Formula: C27H27N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C1CCCCC1)=C1C(CCC1)=C2C#N
InChI:   InChI=1/C27H26N4/c28-17-23-21-9-6-10-22(21)26(31-25-12-5-4-11-24(25)30-27(23)31)29-20-15-13-19(14-16-20)18-7-2-1-3-8-18/h4-5,11-16,18,29H,1-3,6-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.541 g/mol  logS: -8.44784  SlogP: 6.25848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105896  Sterimol/B1: 2.48422  Sterimol/B2: 4.07089  Sterimol/B3: 5.31102
  Sterimol/B4: 10.2166  Sterimol/L: 17.4628 
 
 Surface and Volume Properties
  Accessible surface: 693.237  Positive charged surface: 482.353  Negative charged surface: 210.884  Volume: 417.75
  Hydrophobic surface: 572.97  Hydrophilic surface: 120.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00764019
CHEMBRIDGE-ZINC04160108