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OTAVA-ZINC01994327

MMsINC code: MMs02579508

Type: Ionized
Formula: C23H25N2O4+
SMILES:   O1c2c(cccc2)C(=O)C(OCC(=O)N2CC[NH+](CC2)C)=C1c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O4/c1-16-7-9-17(10-8-16)22-23(21(27)18-5-3-4-6-19(18)29-22)28-15-20(26)25-13-11-24(2)12-14-25/h3-10H,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -5.19774  SlogP: 1.31242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118537  Sterimol/B1: 2.26775  Sterimol/B2: 3.68262  Sterimol/B3: 4.33062
  Sterimol/B4: 11.2591  Sterimol/L: 17.1222 
 
 Surface and Volume Properties
  Accessible surface: 681.889  Positive charged surface: 485.535  Negative charged surface: 196.354  Volume: 388.875
  Hydrophobic surface: 575.768  Hydrophilic surface: 106.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02579507
OTAVA-ZINC01994327