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CHEMDIV-ZINC06797267

 MMsINC code: MMs01025758
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C23H25N5O2/c1-26(16-18-8-3-2-4-9-18)14-7-13-24-21(29)17-28-22-19(10-5-12-25-22)27-15-6-11-20(27)23(28)30/h2-6,8-12,15H,7,13-14,16-17H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -3.01064  SlogP: 2.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026242  Sterimol/B1: 3.09346  Sterimol/B2: 3.65288  Sterimol/B3: 3.97326
  Sterimol/B4: 7.1283  Sterimol/L: 21.9862 
 
 Surface and Volume Properties
  Accessible surface: 717.397  Positive charged surface: 470.235  Negative charged surface: 247.162  Volume: 398.625
  Hydrophobic surface: 591.993  Hydrophilic surface: 125.404
 
 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


MMs01025759
CHEMDIV-ZINC06797267