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IFLAB-ZINC05258141

 MMsINC code: MMs02087246
Type: Neutral
Formula: C18H29N3O3
SMILES:   OC(=O)C(NCCCCCCN)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C18H29N3O3/c1-13-7-8-15(11-14(13)2)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.67795  SlogP: 2.19394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519315  Sterimol/B1: 2.10137  Sterimol/B2: 2.91648  Sterimol/B3: 4.99991
  Sterimol/B4: 10.9098  Sterimol/L: 18.8865 
 
 Surface and Volume Properties
  Accessible surface: 683.031  Positive charged surface: 496.856  Negative charged surface: 186.174  Volume: 344.625
  Hydrophobic surface: 485.903  Hydrophilic surface: 197.128
 
 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


MMs02087247
IFLAB-ZINC05258141