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AURORAFEINCHEMIE-ZINC04084930

 MMsINC code: MMs00467929
Type: Ionized
Formula: C22H35N2O4+
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH2+]CCCN2CCCC2=O)C1=O
InChI:   InChI=1/C22H34N2O4/c1-21-6-3-7-22(14-27-22)18(21)11-15-16(20(26)28-17(15)12-21)13-23-8-4-10-24-9-2-5-19(24)25/h15-18,23H,2-14H2,1H3/p+1/t15-,16-,17-,18+,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=50.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.532 g/mol  logS: -2.80313  SlogP: 1.0893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578232  Sterimol/B1: 1.969  Sterimol/B2: 3.84058  Sterimol/B3: 5.76411
  Sterimol/B4: 6.18896  Sterimol/L: 19.9682 
 
 Surface and Volume Properties
  Accessible surface: 674.87  Positive charged surface: 504.559  Negative charged surface: 170.311  Volume: 394.375
  Hydrophobic surface: 534.722  Hydrophilic surface: 140.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs00467928
AURORAFEINCHEMIE-ZINC04084930