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COMGENEX-ZINC06837153

 MMsINC code: MMs01215540
Type: Neutral
Formula: C24H30N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1cc(OC)ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O3/c1-29-19-6-4-5-18(15-19)21(22-17-26-23-8-3-2-7-20(22)23)16-24(28)25-9-10-27-11-13-30-14-12-27/h2-8,15,17,21,26H,9-14,16H2,1H3,(H,25,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -3.62212  SlogP: 1.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850352  Sterimol/B1: 2.33854  Sterimol/B2: 3.81961  Sterimol/B3: 6.34028
  Sterimol/B4: 7.48842  Sterimol/L: 19.2036 
 
 Surface and Volume Properties
  Accessible surface: 709.136  Positive charged surface: 530.872  Negative charged surface: 177.052  Volume: 416.125
  Hydrophobic surface: 589.072  Hydrophilic surface: 120.064
 
 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


MMs01215541
COMGENEX-ZINC06837153