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ANALYTICONDISCOVERY-ZINC08296887

 MMsINC code: MMs00039611
Type: Neutral
Formula: C25H23N5O3
SMILES:   O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1C(NC(=O)c1nccnc1)CC2
InChI:   InChI=1/C25H23N5O3/c1-14-4-3-5-17(15(14)2)16-6-7-19-18(12-16)25(33)30-11-8-20(22(30)24(32)28-19)29-23(31)21-13-26-9-10-27-21/h3-7,9-10,12-13,20,22H,8,11H2,1-2H3,(H,28,32)(H,29,31)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -5.07789  SlogP: 2.72564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811109  Sterimol/B1: 4.34115  Sterimol/B2: 4.77371  Sterimol/B3: 5.09516
  Sterimol/B4: 5.91431  Sterimol/L: 20.5451 
 
 Surface and Volume Properties
  Accessible surface: 713.191  Positive charged surface: 475.987  Negative charged surface: 235.141  Volume: 412.375
  Hydrophobic surface: 548.189  Hydrophilic surface: 165.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.