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IBS-ZINC04994114

 MMsINC code: MMs01910581
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1ccccc1C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(18-11-5-6-12-19(18)31-4)20(23(28)24(26)29)22(27)16-9-7-10-17(15-16)30-3/h5-7,9-12,15,21,28H,8,13-14H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.03863  SlogP: 1.9122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11787  Sterimol/B1: 4.70739  Sterimol/B2: 4.79659  Sterimol/B3: 5.45318
  Sterimol/B4: 5.82264  Sterimol/L: 18.0429 
 
 Surface and Volume Properties
  Accessible surface: 692.896  Positive charged surface: 521.967  Negative charged surface: 170.929  Volume: 425.375
  Hydrophobic surface: 518.265  Hydrophilic surface: 174.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01910577
IBS-ZINC04994114