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CHEMDIV-ZINC02972426

 MMsINC code: MMs00900102
Type: Ionized
Formula: C21H27N4O+
SMILES:   O=C(NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1)C1CC1
InChI:   InChI=1/C21H26N4O/c26-21(17-8-9-17)23-16-20(18-5-4-10-22-15-18)25-13-11-24(12-14-25)19-6-2-1-3-7-19/h1-7,10,15,17,20H,8-9,11-14,16H2,(H,23,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -2.32582  SlogP: 1.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764831  Sterimol/B1: 2.88394  Sterimol/B2: 4.01929  Sterimol/B3: 4.86318
  Sterimol/B4: 7.70601  Sterimol/L: 18.0877 
 
 Surface and Volume Properties
  Accessible surface: 642.525  Positive charged surface: 459.457  Negative charged surface: 183.068  Volume: 367.875
  Hydrophobic surface: 529.485  Hydrophilic surface: 113.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00900101
CHEMDIV-ZINC02972426