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CHEMDIV-ZINC06874796

 MMsINC code: MMs01050496
Type: Ionized
Formula: C24H32N3O4+
SMILES:   o1c(ccc1C[NH+]1CCOCC1)CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C24H31N3O4/c1-17(2)13-22(27-15-18-5-3-4-6-21(18)24(27)29)23(28)25-14-19-7-8-20(31-19)16-26-9-11-30-12-10-26/h3-8,17,22H,9-16H2,1-2H3,(H,25,28)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.09034  SlogP: 2.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684775  Sterimol/B1: 2.26192  Sterimol/B2: 3.34887  Sterimol/B3: 5.32484
  Sterimol/B4: 8.33558  Sterimol/L: 21.0843 
 
 Surface and Volume Properties
  Accessible surface: 750.766  Positive charged surface: 545.203  Negative charged surface: 205.563  Volume: 427.875
  Hydrophobic surface: 598.812  Hydrophilic surface: 151.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01050495
CHEMDIV-ZINC06874796