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ANALYTICONDISCOVERY-ZINC04222673

 MMsINC code: MMs00031169
Type: Ionized
Formula: C24H39N2O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(C)C1Cc2c(CC1)c(cc(OCCC)c2C)C
InChI:   InChI=1/C24H38N2O3/c1-5-12-29-23-15-17(2)21-7-6-20(16-22(21)19(23)4)18(3)24(27)25-8-9-26-10-13-28-14-11-26/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.587 g/mol  logS: -4.45722  SlogP: 1.86448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390372  Sterimol/B1: 2.52775  Sterimol/B2: 3.44854  Sterimol/B3: 3.85343
  Sterimol/B4: 9.88523  Sterimol/L: 20.8947 
 
 Surface and Volume Properties
  Accessible surface: 756.689  Positive charged surface: 605.654  Negative charged surface: 151.035  Volume: 433.875
  Hydrophobic surface: 648.197  Hydrophilic surface: 108.492
 
 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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Parent related molecule:


MMs00031168
ANALYTICONDISCOVERY-ZINC04222673