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NCID-ZINC05724435

 MMsINC code: MMs02491062
Type: Neutral
Formula: C29H28N4O
SMILES:   Oc1ccccc1C1C=C(N=C(N2CCCCC2)C1c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C29H28N4O/c34-26-16-8-5-13-21(26)22-19-25(20-11-3-1-4-12-20)32-29(33-17-9-2-10-18-33)27(22)28-30-23-14-6-7-15-24(23)31-28/h1,3-8,11-16,19,22,27,34H,2,9-10,17-18H2,(H,30,31)/t22-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.57 g/mol  logS: -6.29158  SlogP: 6.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.506533  Sterimol/B1: 2.41262  Sterimol/B2: 5.63678  Sterimol/B3: 7.18391
  Sterimol/B4: 11.6397  Sterimol/L: 14.5458 
 
 Surface and Volume Properties
  Accessible surface: 709.849  Positive charged surface: 455.206  Negative charged surface: 254.643  Volume: 440.5
  Hydrophobic surface: 630.213  Hydrophilic surface: 79.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.