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IFLAB-ZINC05258419

MMsINC code: MMs02087506

Type: Neutral
Formula: C17H25N3O3
SMILES:   OC(=O)C(N1CCNCC1)CC(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C17H25N3O3/c1-11-8-12(2)16(13(3)9-11)19-15(21)10-14(17(22)23)20-6-4-18-5-7-20/h8-9,14,18H,4-7,10H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -2.07326  SlogP: 1.29886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116016  Sterimol/B1: 2.49083  Sterimol/B2: 3.06283  Sterimol/B3: 4.44656
  Sterimol/B4: 7.08505  Sterimol/L: 14.4628 
 
 Surface and Volume Properties
  Accessible surface: 555.22  Positive charged surface: 405.81  Negative charged surface: 149.409  Volume: 318.25
  Hydrophobic surface: 429.056  Hydrophilic surface: 126.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02087507
IFLAB-ZINC05258419