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COMGENEX-ZINC06723951

 MMsINC code: MMs01194694
Type: Ionized
Formula: C20H32N5O+
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)CC[NH+](C)C)NC(C)C
InChI:   InChI=1/C20H31N5O/c1-16(2)22-20(26)25(12-11-23(4)5)15-19-21-9-10-24(19)14-18-8-6-7-17(3)13-18/h6-10,13,16H,11-12,14-15H2,1-5H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -2.36603  SlogP: 1.83712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282956  Sterimol/B1: 1.969  Sterimol/B2: 3.59245  Sterimol/B3: 8.97342
  Sterimol/B4: 9.31644  Sterimol/L: 14.8082 
 
 Surface and Volume Properties
  Accessible surface: 683.349  Positive charged surface: 525.529  Negative charged surface: 157.82  Volume: 389.375
  Hydrophobic surface: 534.047  Hydrophilic surface: 149.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01194693
COMGENEX-ZINC06723951