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CHEMDIV-ZINC06732829

 MMsINC code: MMs01004342
Type: Ionized
Formula: C24H31N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-5-29-24(28)23-17(3)26(4)22-12-11-20(13-21(22)23)30-15-19(27)14-25-16(2)18-9-7-6-8-10-18/h6-13,16,19,25,27H,5,14-15H2,1-4H3/p+1/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -4.27662  SlogP: 3.18242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213203  Sterimol/B1: 2.54746  Sterimol/B2: 3.596  Sterimol/B3: 3.81647
  Sterimol/B4: 9.17583  Sterimol/L: 21.7656 
 
 Surface and Volume Properties
  Accessible surface: 762.422  Positive charged surface: 526.183  Negative charged surface: 230.26  Volume: 421.875
  Hydrophobic surface: 632.893  Hydrophilic surface: 129.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01004341
CHEMDIV-ZINC06732829