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CHEMBRIDGE-ZINC02993205

 MMsINC code: MMs00747619
Type: Ionized
Formula: C25H42NO2+
SMILES:   O(CC(O)C[NH+](C1CCCCC1)C1CCCCC1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C25H41NO2/c1-19(2)25-15-14-24(16-20(25)3)28-18-23(27)17-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h14-16,19,21-23,27H,4-13,17-18H2,1-3H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.616 g/mol  logS: -6.02678  SlogP: 4.40842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535927  Sterimol/B1: 2.28986  Sterimol/B2: 3.64613  Sterimol/B3: 5.02325
  Sterimol/B4: 9.12486  Sterimol/L: 18.9749 
 
 Surface and Volume Properties
  Accessible surface: 729.94  Positive charged surface: 572.799  Negative charged surface: 157.141  Volume: 435.125
  Hydrophobic surface: 667.201  Hydrophilic surface: 62.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00747618
CHEMBRIDGE-ZINC02993205