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IFLAB-ZINC05257704

 MMsINC code: MMs02086769
Type: Neutral
Formula: C18H29N3O3
SMILES:   OC(=O)C(NCCN(CC)CC)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C18H29N3O3/c1-4-14-7-9-15(10-8-14)20-17(22)13-16(18(23)24)19-11-12-21(5-2)6-3/h7-10,16,19H,4-6,11-13H2,1-3H3,(H,20,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.77312  SlogP: 1.96217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726612  Sterimol/B1: 2.30925  Sterimol/B2: 3.03893  Sterimol/B3: 5.42354
  Sterimol/B4: 9.38674  Sterimol/L: 16.8977 
 
 Surface and Volume Properties
  Accessible surface: 664.415  Positive charged surface: 468.046  Negative charged surface: 196.368  Volume: 347.5
  Hydrophobic surface: 458.968  Hydrophilic surface: 205.447
 
 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: no related molecules available.