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ASINEX-ZINC04701764

 MMsINC code: MMs00361851
Type: Neutral
Formula: C26H29N3O
SMILES:   O=C(NCc1ccncc1)c1ccc(cc1)CN1CCC(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.538 g/mol  logS: -4.68375  SlogP: 4.99907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700974  Sterimol/B1: 2.6503  Sterimol/B2: 3.95441  Sterimol/B3: 5.30845
  Sterimol/B4: 8.28277  Sterimol/L: 21.2872 
 
 Surface and Volume Properties
  Accessible surface: 734.249  Positive charged surface: 506.139  Negative charged surface: 228.109  Volume: 414
  Hydrophobic surface: 664.463  Hydrophilic surface: 69.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00361852
ASINEX-ZINC04701764