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IBS-ZINC02403703

 MMsINC code: MMs01852781
Type: Neutral
Formula: C18H23N5O2
SMILES:   O1CCN(CC1)CCCNc1ncnc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C18H23N5O2/c1-24-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)19-5-2-6-23-7-9-25-10-8-23/h3-4,11-12,22H,2,5-10H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -2.94236  SlogP: 2.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015481  Sterimol/B1: 3.03543  Sterimol/B2: 3.13132  Sterimol/B3: 3.3093
  Sterimol/B4: 7.07133  Sterimol/L: 21.3463 
 
 Surface and Volume Properties
  Accessible surface: 635.793  Positive charged surface: 511.178  Negative charged surface: 117.957  Volume: 331.625
  Hydrophobic surface: 502.878  Hydrophilic surface: 132.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01852782
IBS-ZINC02403703