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ASINEX-ZINC04701764

 MMsINC code: MMs00361852
Type: Ionized
Formula: C26H30N3O+
SMILES:   O=C(NCc1ccncc1)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H29N3O/c30-26(28-19-23-10-14-27-15-11-23)25-8-6-24(7-9-25)20-29-16-12-22(13-17-29)18-21-4-2-1-3-5-21/h1-11,14-15,22H,12-13,16-20H2,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -4.65936  SlogP: 3.58197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700143  Sterimol/B1: 3.13612  Sterimol/B2: 4.24919  Sterimol/B3: 5.60496
  Sterimol/B4: 7.30599  Sterimol/L: 22.2253 
 
 Surface and Volume Properties
  Accessible surface: 745.235  Positive charged surface: 521.989  Negative charged surface: 223.246  Volume: 422
  Hydrophobic surface: 658.73  Hydrophilic surface: 86.505
 
 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:


MMs00361851
ASINEX-ZINC04701764