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ASINEX-ZINC00307513

 MMsINC code: MMs00115288
Type: Ionized
Formula: C21H25N4O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCN(CC1)CC#N
InChI:   InChI=1/C21H24N4O/c22-9-10-23-11-13-24(14-12-23)15-17(26)16-25-20-7-3-1-5-18(20)19-6-2-4-8-21(19)25/h1-8,17,26H,10-16H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -3.51053  SlogP: 1.14588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103189  Sterimol/B1: 2.82253  Sterimol/B2: 3.67746  Sterimol/B3: 4.866
  Sterimol/B4: 9.10993  Sterimol/L: 16.7955 
 
 Surface and Volume Properties
  Accessible surface: 625.836  Positive charged surface: 422.353  Negative charged surface: 193.458  Volume: 360.5
  Hydrophobic surface: 501.522  Hydrophilic surface: 124.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00115287
ASINEX-ZINC00307513