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ENAMINE-ZINC02721373

 MMsINC code: MMs01286337
Type: Neutral
Formula: C23H30N3O3+
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(C)c1[nH+]c2c(n1CCCCC)cccc2
InChI:   InChI=1/C23H29N3O3/c1-5-6-9-14-26-19-11-8-7-10-18(19)25-22(26)16(2)24-23(27)17-12-13-20(28-3)21(15-17)29-4/h7-8,10-13,15-16H,5-6,9,14H2,1-4H3,(H,24,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.40744  SlogP: 4.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121263  Sterimol/B1: 2.30524  Sterimol/B2: 4.1407  Sterimol/B3: 4.24753
  Sterimol/B4: 10.1109  Sterimol/L: 17.3708 
 
 Surface and Volume Properties
  Accessible surface: 673.798  Positive charged surface: 499.156  Negative charged surface: 174.642  Volume: 407.625
  Hydrophobic surface: 559.945  Hydrophilic surface: 113.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01286338
ENAMINE-ZINC02721373