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PUBCHEM-ZINC00386737

 MMsINC code: MMs02670360
Type: Neutral
Formula: C19H25N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C19H25N3O3/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)20-18(23)16-4-2-3-5-17(16)19(24)25/h2-3,6-9,16-17H,4-5,10-13H2,1H3,(H,20,23)(H,24,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -1.48841  SlogP: 2.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487248  Sterimol/B1: 3.42162  Sterimol/B2: 3.87318  Sterimol/B3: 4.14577
  Sterimol/B4: 5.07771  Sterimol/L: 19.2834 
 
 Surface and Volume Properties
  Accessible surface: 608.096  Positive charged surface: 457.763  Negative charged surface: 150.333  Volume: 331.875
  Hydrophobic surface: 460.224  Hydrophilic surface: 147.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.