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IFLAB-ZINC02503440

 MMsINC code: MMs01992383
Type: Neutral
Formula: C25H18N4O2
SMILES:   O=C1c2cc(ccc2N(CCn2c3c(c4nc5c(nc24)cccc5)cccc3)C1=O)C
InChI:   InChI=1/C25H18N4O2/c1-15-10-11-21-17(14-15)23(30)25(31)29(21)13-12-28-20-9-5-2-6-16(20)22-24(28)27-19-8-4-3-7-18(19)26-22/h2-11,14H,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.445 g/mol  logS: -7.2112  SlogP: 4.54202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125538  Sterimol/B1: 2.53322  Sterimol/B2: 2.91531  Sterimol/B3: 6.06225
  Sterimol/B4: 7.13974  Sterimol/L: 18.7479 
 
 Surface and Volume Properties
  Accessible surface: 665.818  Positive charged surface: 361.396  Negative charged surface: 298.335  Volume: 381.375
  Hydrophobic surface: 538.014  Hydrophilic surface: 127.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.