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IBS-ZINC02098888

 MMsINC code: MMs01784421
Type: Ionized
Formula: C27H40N2O2+2
SMILES:   O1CCc2c(cccc2)C1C[NH2+]CCCCCCC[NH2+]CC1OCCc2c1cccc2
InChI:   InChI=1/C27H38N2O2/c1(2-8-16-28-20-26-24-12-6-4-10-22(24)14-18-30-26)3-9-17-29-21-27-25-13-7-5-11-23(25)15-19-31-27/h4-7,10-13,26-29H,1-3,8-9,14-21H2/p+2/t26-,27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.629 g/mol  logS: -4.58676  SlogP: 2.88264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185366  Sterimol/B1: 2.11529  Sterimol/B2: 3.56285  Sterimol/B3: 4.70192
  Sterimol/B4: 5.3731  Sterimol/L: 27.1988 
 
 Surface and Volume Properties
  Accessible surface: 837.689  Positive charged surface: 661.114  Negative charged surface: 176.575  Volume: 456.5
  Hydrophobic surface: 777.702  Hydrophilic surface: 59.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01784420
IBS-ZINC02098888