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COMGENEX-ZINC04345523

 MMsINC code: MMs01131230
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C([NH2+]CCc1ccccc1)C
InChI:   InChI=1/C21H25N3O2/c1-16(22-13-12-17-8-4-3-5-9-17)20-23-19-11-7-6-10-18(19)21(25)24(20)14-15-26-2/h3-11,16,22H,12-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.12723  SlogP: 2.01337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383607  Sterimol/B1: 2.20974  Sterimol/B2: 4.3058  Sterimol/B3: 7.6618
  Sterimol/B4: 8.92948  Sterimol/L: 14.3225 
 
 Surface and Volume Properties
  Accessible surface: 646.146  Positive charged surface: 446.049  Negative charged surface: 200.097  Volume: 365.25
  Hydrophobic surface: 576.067  Hydrophilic surface: 70.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01131229
COMGENEX-ZINC04345523