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IBS-ZINC01249344

 MMsINC code: MMs01764025
Type: Neutral
Formula: C21H29N2+
SMILES:   [NH2+]=C(NCCc1ccccc1)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C21H28N2/c1-16(2)15-19-9-11-20(12-10-19)17(3)21(22)23-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H2,22,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.477 g/mol  logS: -5.81957  SlogP: 2.97844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793575  Sterimol/B1: 2.67346  Sterimol/B2: 3.11184  Sterimol/B3: 4.36154
  Sterimol/B4: 9.46343  Sterimol/L: 16.933 
 
 Surface and Volume Properties
  Accessible surface: 644.744  Positive charged surface: 446.763  Negative charged surface: 197.981  Volume: 352.5
  Hydrophobic surface: 534.655  Hydrophilic surface: 110.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01764026
IBS-ZINC01249344