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PUBCHEM-ZINC02075212

 MMsINC code: MMs02869842
Type: Ionized
Formula: C28H31N2+
SMILES:   [NH2+](CCc1ccccc1)C1CCCc2c1n(c1c2cc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C28H30N2/c1-21-15-16-27-25(19-21)24-13-8-14-26(29-18-17-22-9-4-2-5-10-22)28(24)30(27)20-23-11-6-3-7-12-23/h2-7,9-12,15-16,19,26,29H,8,13-14,17-18,20H2,1H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.57 g/mol  logS: -6.09642  SlogP: 5.54336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117545  Sterimol/B1: 2.45132  Sterimol/B2: 3.00995  Sterimol/B3: 6.26176
  Sterimol/B4: 9.49785  Sterimol/L: 19.0812 
 
 Surface and Volume Properties
  Accessible surface: 728.282  Positive charged surface: 467.644  Negative charged surface: 255.226  Volume: 431
  Hydrophobic surface: 707.188  Hydrophilic surface: 21.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02869841
PUBCHEM-ZINC02075212