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IBS-ZINC02126908

 MMsINC code: MMs01791693
Type: Neutral
Formula: C27H23N3O
SMILES:   O=C(NCCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C27H23N3O/c1-18-11-13-20(14-12-18)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-19-7-3-2-4-8-19/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)=99.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.501 g/mol  logS: -7.26084  SlogP: 5.66399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029742  Sterimol/B1: 1.98116  Sterimol/B2: 3.57389  Sterimol/B3: 3.67805
  Sterimol/B4: 13.0517  Sterimol/L: 19.9463 
 
 Surface and Volume Properties
  Accessible surface: 732.755  Positive charged surface: 403.471  Negative charged surface: 312.316  Volume: 407.375
  Hydrophobic surface: 662.373  Hydrophilic surface: 70.382
 
 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.