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PUBCHEM-ZINC02606282

 MMsINC code: MMs02905854
Type: Ionized
Formula: C23H39N2O4+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CC[NH+](CC2)CCOCCO)C1=O
InChI:   InChI=1/C23H38N2O4/c1-17-4-3-5-23(2)15-21-18(14-20(17)23)19(22(27)29-21)16-25-8-6-24(7-9-25)10-12-28-13-11-26/h18-21,26H,1,3-16H2,2H3/p+1/t18-,19+,20-,21-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=105.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.575 g/mol  logS: -3.24847  SlogP: 0.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959752  Sterimol/B1: 2.9299  Sterimol/B2: 4.13559  Sterimol/B3: 5.48598
  Sterimol/B4: 5.95686  Sterimol/L: 17.6924 
 
 Surface and Volume Properties
  Accessible surface: 685.368  Positive charged surface: 557.575  Negative charged surface: 127.792  Volume: 419.625
  Hydrophobic surface: 533.827  Hydrophilic surface: 151.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02905853
PUBCHEM-ZINC02606282