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ENAMINE-ZINC06553358

 MMsINC code: MMs01672983
Type: Ionized
Formula: C20H26N5O+
SMILES:   O=C(NC1CCCc2c1cccc2)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H25N5O/c26-19(23-18-8-3-6-16-5-1-2-7-17(16)18)15-24-11-13-25(14-12-24)20-21-9-4-10-22-20/h1-2,4-5,7,9-10,18H,3,6,8,11-15H2,(H,23,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -3.68056  SlogP: 0.47077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285435  Sterimol/B1: 2.21039  Sterimol/B2: 3.31926  Sterimol/B3: 4.16181
  Sterimol/B4: 6.70723  Sterimol/L: 20.0232 
 
 Surface and Volume Properties
  Accessible surface: 643.867  Positive charged surface: 500.629  Negative charged surface: 143.238  Volume: 356
  Hydrophobic surface: 554.269  Hydrophilic surface: 89.598
 
 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:


MMs01672982
ENAMINE-ZINC06553358