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IBS-ZINC02431792

 MMsINC code: MMs01862083
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN(CCO)CCO
InChI:   InChI=1/C18H24N4O3/c1-13-3-4-15-14(11-13)16-17(20-15)18(25)22(12-19-16)6-2-5-21(7-9-23)8-10-24/h3-4,11-12,20,23-24H,2,5-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -2.59306  SlogP: 1.26862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680196  Sterimol/B1: 2.96903  Sterimol/B2: 3.983  Sterimol/B3: 5.54047
  Sterimol/B4: 5.71061  Sterimol/L: 18.2492 
 
 Surface and Volume Properties
  Accessible surface: 629.679  Positive charged surface: 467.881  Negative charged surface: 155.954  Volume: 334.5
  Hydrophobic surface: 444.639  Hydrophilic surface: 185.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01862084
IBS-ZINC02431792