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CHEMBRIDGE-ZINC04989397

 MMsINC code: MMs00821590
Type: Neutral
Formula: C15H25N3O
SMILES:   Oc1ccc(cc1)CCC(NN1CCN(CC1)C)C
InChI:   InChI=1/C15H25N3O/c1-13(16-18-11-9-17(2)10-12-18)3-4-14-5-7-15(19)8-6-14/h5-8,13,16,19H,3-4,9-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -0.99191  SlogP: 1.46527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661181  Sterimol/B1: 2.06558  Sterimol/B2: 3.53965  Sterimol/B3: 3.86986
  Sterimol/B4: 7.1087  Sterimol/L: 17.3008 
 
 Surface and Volume Properties
  Accessible surface: 541.745  Positive charged surface: 425.338  Negative charged surface: 116.407  Volume: 282.25
  Hydrophobic surface: 459.282  Hydrophilic surface: 82.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00821591
CHEMBRIDGE-ZINC04989397