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ANALYTICONDISCOVERY-ZINC08299638

 MMsINC code: MMs00041039
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C(NCc1ccccc1)C1C2CC(N(C1)CC2)Cn1nnc(c1)C(=O)N
InChI:   InChI=1/C19H24N6O2/c20-18(26)17-12-25(23-22-17)10-15-8-14-6-7-24(15)11-16(14)19(27)21-9-13-4-2-1-3-5-13/h1-5,12,14-16H,6-11H2,(H2,20,26)(H,21,27)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -2.01262  SlogP: 0.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114522  Sterimol/B1: 3.40061  Sterimol/B2: 4.58826  Sterimol/B3: 5.45436
  Sterimol/B4: 7.70703  Sterimol/L: 14.6915 
 
 Surface and Volume Properties
  Accessible surface: 625.772  Positive charged surface: 405.065  Negative charged surface: 220.707  Volume: 349.125
  Hydrophobic surface: 424.056  Hydrophilic surface: 201.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00041040
ANALYTICONDISCOVERY-ZINC08299638