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IBS-ZINC02431212

 MMsINC code: MMs01861870
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CC1N(CCC1)CC
InChI:   InChI=1/C18H22N4O/c1-3-21-8-4-5-13(21)10-22-11-19-16-14-7-6-12(2)9-15(14)20-17(16)18(22)23/h6-7,9,11,13,20H,3-5,8,10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -3.67596  SlogP: 3.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476374  Sterimol/B1: 2.46807  Sterimol/B2: 3.13674  Sterimol/B3: 4.58532
  Sterimol/B4: 5.53006  Sterimol/L: 17.6684 
 
 Surface and Volume Properties
  Accessible surface: 559.893  Positive charged surface: 386.228  Negative charged surface: 167.564  Volume: 307.5
  Hydrophobic surface: 446.036  Hydrophilic surface: 113.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01861871
IBS-ZINC02431212