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COMGENEX-ZINC06837285

 MMsINC code: MMs01215630
Type: Neutral
Formula: C23H30N3O3+
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)NCC[NH+](C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H29N3O3/c1-26(2)13-12-24-22(27)14-18(17-9-7-11-21(28-3)23(17)29-4)19-15-25-20-10-6-5-8-16(19)20/h5-11,15,18,25H,12-14H2,1-4H3,(H,24,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -3.38102  SlogP: 1.9678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12232  Sterimol/B1: 1.969  Sterimol/B2: 3.97892  Sterimol/B3: 6.72105
  Sterimol/B4: 7.64149  Sterimol/L: 18.3832 
 
 Surface and Volume Properties
  Accessible surface: 680.503  Positive charged surface: 540.761  Negative charged surface: 139.742  Volume: 408.25
  Hydrophobic surface: 540.329  Hydrophilic surface: 140.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01215631
COMGENEX-ZINC06837285