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IFLAB-ZINC05258113

 MMsINC code: MMs02087213
Type: Neutral
Formula: C18H29N3O3
SMILES:   OC(=O)C(NCCCCCCN)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C18H29N3O3/c1-13-7-8-15(14(2)11-13)21-17(22)12-16(18(23)24)20-10-6-4-3-5-9-19/h7-8,11,16,20H,3-6,9-10,12,19H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.3645  SlogP: 2.19394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569527  Sterimol/B1: 2.18978  Sterimol/B2: 3.03784  Sterimol/B3: 4.88491
  Sterimol/B4: 11.5593  Sterimol/L: 17.9619 
 
 Surface and Volume Properties
  Accessible surface: 675.805  Positive charged surface: 490.634  Negative charged surface: 185.171  Volume: 347.125
  Hydrophobic surface: 487.264  Hydrophilic surface: 188.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02087214
IFLAB-ZINC05258113