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PUBCHEM-ZINC03642921

 MMsINC code: MMs03032006
Type: Neutral
Formula: C18H23N5O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc(N(C)C)ccn1
InChI:   InChI=1/C18H23N5O2/c1-21(2)17-5-6-19-18(20-17)23-9-7-22(8-10-23)12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,7-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -2.82529  SlogP: 1.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074766  Sterimol/B1: 3.38038  Sterimol/B2: 3.67893  Sterimol/B3: 4.20221
  Sterimol/B4: 6.379  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 609.846  Positive charged surface: 512.808  Negative charged surface: 97.0382  Volume: 332.75
  Hydrophobic surface: 506.816  Hydrophilic surface: 103.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03032007
PUBCHEM-ZINC03642921