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IFLAB-ZINC04335384

 MMsINC code: MMs02042838
Type: Neutral
Formula: C26H35N2+
SMILES:   [NH2+](CC12CC3(CC(C1)CC(C3)C2)c1ccccc1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C26H34N2/c1-28(2)24-10-8-20(9-11-24)17-27-19-25-13-21-12-22(14-25)16-26(15-21,18-25)23-6-4-3-5-7-23/h3-11,21-22,27H,12-19H2,1-2H3/p+1/t21-,22+,25+,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.58 g/mol  logS: -6.24828  SlogP: 4.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690506  Sterimol/B1: 3.07256  Sterimol/B2: 4.39236  Sterimol/B3: 4.82686
  Sterimol/B4: 5.35041  Sterimol/L: 20.9192 
 
 Surface and Volume Properties
  Accessible surface: 691.663  Positive charged surface: 529.735  Negative charged surface: 161.928  Volume: 413
  Hydrophobic surface: 674.516  Hydrophilic surface: 17.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02042839
IFLAB-ZINC04335384