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ASINEX-ZINC00860313

 MMsINC code: MMs00196793
Type: Ionized
Formula: C25H31N2O+
SMILES:   O=C(N1CC[NH+](CC1)C1C2CC3CC1CC(C2)C3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H30N2O/c28-25(23-7-3-5-19-4-1-2-6-22(19)23)27-10-8-26(9-11-27)24-20-13-17-12-18(15-20)16-21(24)14-17/h1-7,17-18,20-21,24H,8-16H2/p+1/t17-,18+,20-,21+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.536 g/mol  logS: -6.02628  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113489  Sterimol/B1: 2.49941  Sterimol/B2: 3.62927  Sterimol/B3: 4.66898
  Sterimol/B4: 7.42705  Sterimol/L: 16.3407 
 
 Surface and Volume Properties
  Accessible surface: 626.574  Positive charged surface: 449.013  Negative charged surface: 170.419  Volume: 389.625
  Hydrophobic surface: 588.239  Hydrophilic surface: 38.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00196792
ASINEX-ZINC00860313