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PUBCHEM-ZINC01358020

 MMsINC code: MMs02799165
Type: Neutral
Formula: C19H24N4O
SMILES:   O=C(NCCc1ccccc1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C19H24N4O/c1-15-9-11-21-19(22-15)23-13-5-8-17(14-23)18(24)20-12-10-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-14H2,1H3,(H,20,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -3.44108  SlogP: 2.36029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367533  Sterimol/B1: 2.75382  Sterimol/B2: 3.50144  Sterimol/B3: 3.9803
  Sterimol/B4: 7.13298  Sterimol/L: 19.127 
 
 Surface and Volume Properties
  Accessible surface: 626.133  Positive charged surface: 447.763  Negative charged surface: 178.37  Volume: 332.5
  Hydrophobic surface: 560.268  Hydrophilic surface: 65.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.