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IBS-ZINC02211467

 MMsINC code: MMs01804130
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NCCCc1ccccc1)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3
InChI:   InChI=1/C26H23N5O/c27-24-22(26(32)28-17-9-12-18-10-3-1-4-11-18)23-25(31(24)19-13-5-2-6-14-19)30-21-16-8-7-15-20(21)29-23/h1-8,10-11,13-16H,9,12,17,27H2,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.57968  SlogP: 4.51847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660134  Sterimol/B1: 2.25074  Sterimol/B2: 5.81427  Sterimol/B3: 6.53511
  Sterimol/B4: 7.95973  Sterimol/L: 19 
 
 Surface and Volume Properties
  Accessible surface: 751.948  Positive charged surface: 443.334  Negative charged surface: 308.615  Volume: 412.125
  Hydrophobic surface: 626.329  Hydrophilic surface: 125.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.