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IBS-ZINC05499645

 MMsINC code: MMs01953851
Type: Ionized
Formula: C25H38NO+
SMILES:   O(C(C)C)c1ccc(cc1)C(CCC(C)C)CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C25H37NO/c1-19(2)11-12-24(23-13-15-25(16-14-23)27-20(3)4)17-18-26-21(5)22-9-7-6-8-10-22/h6-10,13-16,19-21,24,26H,11-12,17-18H2,1-5H3/p+1/t21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.585 g/mol  logS: -6.74024  SlogP: 5.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098469  Sterimol/B1: 2.45303  Sterimol/B2: 3.53514  Sterimol/B3: 4.73178
  Sterimol/B4: 11.7747  Sterimol/L: 17.7799 
 
 Surface and Volume Properties
  Accessible surface: 762.385  Positive charged surface: 540.969  Negative charged surface: 221.417  Volume: 427.375
  Hydrophobic surface: 644.662  Hydrophilic surface: 117.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01953850
IBS-ZINC05499645