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IBS-ZINC02113986

 MMsINC code: MMs01788274
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(C)c1ccc(cc1)CCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-32-20-13-11-18(12-14-20)15-16-28-27(31)24-17-22-21-9-5-6-10-23(21)29-26(22)25(30-24)19-7-3-2-4-8-19/h2-14,17,29H,15-16H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.8373  SlogP: 5.36417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256009  Sterimol/B1: 2.55312  Sterimol/B2: 4.79323  Sterimol/B3: 5.65079
  Sterimol/B4: 8.38295  Sterimol/L: 22.0383 
 
 Surface and Volume Properties
  Accessible surface: 751.592  Positive charged surface: 442.759  Negative charged surface: 292.939  Volume: 415
  Hydrophobic surface: 669.648  Hydrophilic surface: 81.944
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.