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PUBCHEM-ZINC03689794

 MMsINC code: MMs03043258
Type: Ionized
Formula: C30H29N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C30H28N2/c31-20-8-7-13-27-28-21-26(23-11-5-2-6-12-23)18-19-29(28)32-30(27)25-16-14-24(15-17-25)22-9-3-1-4-10-22/h1-6,9-12,14-19,21,32H,7-8,13,20,31H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.576 g/mol  logS: -9.02826  SlogP: 6.73347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050804  Sterimol/B1: 3.71441  Sterimol/B2: 3.72721  Sterimol/B3: 5.08002
  Sterimol/B4: 8.43566  Sterimol/L: 22.4014 
 
 Surface and Volume Properties
  Accessible surface: 788.667  Positive charged surface: 506.446  Negative charged surface: 266.7  Volume: 447.5
  Hydrophobic surface: 685.857  Hydrophilic surface: 102.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03043257
PUBCHEM-ZINC03689794