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IBS-ZINC04703464

 MMsINC code: MMs01889134
Type: Neutral
Formula: C17H28N4O
SMILES:   OCCN1CCN(CC1)C1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C17H28N4O/c22-13-12-19-8-10-21(11-9-19)17-3-6-20(7-4-17)15-16-2-1-5-18-14-16/h1-2,5,14,17,22H,3-4,6-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -0.29265  SlogP: 0.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520035  Sterimol/B1: 2.38448  Sterimol/B2: 3.02233  Sterimol/B3: 3.88606
  Sterimol/B4: 6.12417  Sterimol/L: 17.9661 
 
 Surface and Volume Properties
  Accessible surface: 575.348  Positive charged surface: 500.243  Negative charged surface: 75.1049  Volume: 317
  Hydrophobic surface: 499.694  Hydrophilic surface: 75.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01889135
IBS-ZINC04703464