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IBS-ZINC05046860

 MMsINC code: MMs01917225
Type: Neutral
Formula: C19H26N4O2
SMILES:   O(C)c1cc2[nH]c3c(N=CN(CCN(C(C)C)C(C)C)C3=O)c2cc1
InChI:   InChI=1/C19H26N4O2/c1-12(2)23(13(3)4)9-8-22-11-20-17-15-7-6-14(25-5)10-16(15)21-18(17)19(22)24/h6-7,10-13,21H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -3.68167  SlogP: 3.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575582  Sterimol/B1: 2.18914  Sterimol/B2: 3.29154  Sterimol/B3: 4.90335
  Sterimol/B4: 5.95873  Sterimol/L: 19.1697 
 
 Surface and Volume Properties
  Accessible surface: 604.793  Positive charged surface: 417.218  Negative charged surface: 181.907  Volume: 340.875
  Hydrophobic surface: 426.581  Hydrophilic surface: 178.212
 
 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


MMs01917226
IBS-ZINC05046860