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ENAMINE-ZINC04247247

 MMsINC code: MMs01536975
Type: Ionized
Formula: C23H24N3O3+
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)ccc(O)c2C[NH+]1CCC(CC1)C
InChI:   InChI=1/C23H23N3O3/c1-14-8-10-26(11-9-14)13-17-20(27)7-6-15-12-16(23(28)29-21(15)17)22-24-18-4-2-3-5-19(18)25-22/h2-7,12,14,27H,8-11,13H2,1H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -5.55449  SlogP: 2.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371928  Sterimol/B1: 2.74517  Sterimol/B2: 3.6378  Sterimol/B3: 5.14968
  Sterimol/B4: 6.56179  Sterimol/L: 20.9272 
 
 Surface and Volume Properties
  Accessible surface: 656.383  Positive charged surface: 449.692  Negative charged surface: 206.691  Volume: 377.75
  Hydrophobic surface: 516.811  Hydrophilic surface: 139.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01536973
ENAMINE-ZINC04247247