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CHEMBRIDGE-ZINC04116407

 MMsINC code: MMs00761925
Type: Ionized
Formula: C25H37N2O+
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)CC[NH2+]Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C25H36N2O/c1-24(2)20-25(15-17-28-24,18-21-8-6-5-7-9-21)14-16-26-19-22-10-12-23(13-11-22)27(3)4/h5-13,26H,14-20H2,1-4H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.584 g/mol  logS: -4.67332  SlogP: 4.29057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695802  Sterimol/B1: 2.21452  Sterimol/B2: 3.02748  Sterimol/B3: 4.88533
  Sterimol/B4: 9.85752  Sterimol/L: 19.1659 
 
 Surface and Volume Properties
  Accessible surface: 698.914  Positive charged surface: 536.549  Negative charged surface: 162.365  Volume: 428.875
  Hydrophobic surface: 633.952  Hydrophilic surface: 64.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00761924
CHEMBRIDGE-ZINC04116407