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IFLAB-ZINC05259445

 MMsINC code: MMs02088330
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C(Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H25N5O/c1-30-14-16-31(17-15-30)25-13-12-24(28-29-25)20-8-10-23(11-9-20)27-26(32)22-7-6-19-4-2-3-5-21(19)18-22/h2-13,18H,14-17H2,1H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -6.64801  SlogP: 4.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804962  Sterimol/B1: 2.31177  Sterimol/B2: 3.446  Sterimol/B3: 3.5187
  Sterimol/B4: 5.30312  Sterimol/L: 25.3895 
 
 Surface and Volume Properties
  Accessible surface: 732.68  Positive charged surface: 461.778  Negative charged surface: 254.877  Volume: 414.625
  Hydrophobic surface: 641.073  Hydrophilic surface: 91.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02088331
IFLAB-ZINC05259445