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IBS-ZINC02116932

 MMsINC code: MMs01788993
Type: Neutral
Formula: C27H23N3O
SMILES:   O=C(NCCCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1
InChI:   InChI=1/C27H23N3O/c31-27(28-17-9-12-19-10-3-1-4-11-19)24-18-22-21-15-7-8-16-23(21)29-26(22)25(30-24)20-13-5-2-6-14-20/h1-8,10-11,13-16,18,29H,9,12,17H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.501 g/mol  logS: -6.98869  SlogP: 5.74567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264242  Sterimol/B1: 3.61641  Sterimol/B2: 3.63031  Sterimol/B3: 6.26281
  Sterimol/B4: 6.63598  Sterimol/L: 20.9065 
 
 Surface and Volume Properties
  Accessible surface: 728.598  Positive charged surface: 405.852  Negative charged surface: 307.345  Volume: 406.75
  Hydrophobic surface: 659.184  Hydrophilic surface: 69.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.