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ENAMINE-ZINC03221501

 MMsINC code: MMs01313661
Type: Neutral
Formula: C18H23N5O
SMILES:   O=C(Nc1cc(cc(c1)C)C)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H23N5O/c1-14-10-15(2)12-16(11-14)21-17(24)13-22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,10-12H,6-9,13H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -3.80789  SlogP: 1.85414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563469  Sterimol/B1: 2.57639  Sterimol/B2: 3.71993  Sterimol/B3: 5.0762
  Sterimol/B4: 5.67811  Sterimol/L: 19.0282 
 
 Surface and Volume Properties
  Accessible surface: 610.768  Positive charged surface: 474.734  Negative charged surface: 136.034  Volume: 323.875
  Hydrophobic surface: 541.621  Hydrophilic surface: 69.147
 
 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


MMs01313662
ENAMINE-ZINC03221501