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PUBCHEM-ZINC06522559

 MMsINC code: MMs03780859
Type: Neutral
Formula: C17H27N3O2
SMILES:   OC(C(N)CC1CCCCC1)C(=O)NNc1ccc(cc1)C
InChI:   InChI=1/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=90.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -4.25004  SlogP: 2.09672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419248  Sterimol/B1: 2.45265  Sterimol/B2: 3.32205  Sterimol/B3: 3.44259
  Sterimol/B4: 7.8114  Sterimol/L: 17.1096 
 
 Surface and Volume Properties
  Accessible surface: 590.261  Positive charged surface: 393.191  Negative charged surface: 197.07  Volume: 314.125
  Hydrophobic surface: 458.945  Hydrophilic surface: 131.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03780860
PUBCHEM-ZINC06522559