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ANALYTICONDISCOVERY-ZINC08298362

 MMsINC code: MMs00040314
Type: Neutral
Formula: C23H25N5O
SMILES:   O=C(Nc1ccccc1)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1ccccc1
InChI:   InChI=1/C23H25N5O/c29-23(24-19-9-5-2-6-10-19)21-15-27-12-11-18(21)13-20(27)14-28-16-22(25-26-28)17-7-3-1-4-8-17/h1-10,16,18,20-21H,11-15H2,(H,24,29)/t18-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -4.05872  SlogP: 3.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687695  Sterimol/B1: 3.05892  Sterimol/B2: 3.50049  Sterimol/B3: 4.21626
  Sterimol/B4: 7.85357  Sterimol/L: 19.5093 
 
 Surface and Volume Properties
  Accessible surface: 672.463  Positive charged surface: 419.958  Negative charged surface: 252.505  Volume: 380.375
  Hydrophobic surface: 596.637  Hydrophilic surface: 75.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040315
ANALYTICONDISCOVERY-ZINC08298362