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ASINEX-ZINC05000579

 MMsINC code: MMs00429689
Type: Ionized
Formula: C19H36N3O2+
SMILES:   O1CC[NH+](CC1)CCCNCC(=O)NC1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C19H35N3O2/c1-18(2)15-5-6-16(13-15)19(18,3)21-17(23)14-20-7-4-8-22-9-11-24-12-10-22/h15-16,20H,4-14H2,1-3H3,(H,21,23)/p+1/t15-,16+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.516 g/mol  logS: -2.19842  SlogP: 0.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582342  Sterimol/B1: 2.31173  Sterimol/B2: 3.36139  Sterimol/B3: 4.947
  Sterimol/B4: 5.97688  Sterimol/L: 19.3373 
 
 Surface and Volume Properties
  Accessible surface: 638.951  Positive charged surface: 530.338  Negative charged surface: 108.612  Volume: 365
  Hydrophobic surface: 521.244  Hydrophilic surface: 117.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00429688
ASINEX-ZINC05000579