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PUBCHEM-ZINC03689253

 MMsINC code: MMs03042979
Type: Ionized
Formula: C27H34N3O+
SMILES:   O(C)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cccc2C(CC)C)c1CCCC[NH3+])C
InChI:   InChI=1/C27H33N3O/c1-5-17(2)19-10-8-11-21-20(9-6-7-16-28)26(30-25(19)21)22-14-15-24(31-4)27-23(22)13-12-18(3)29-27/h8,10-15,17,30H,5-7,9,16,28H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -6.83394  SlogP: 5.77819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250549  Sterimol/B1: 3.33148  Sterimol/B2: 4.95043  Sterimol/B3: 7.20369
  Sterimol/B4: 9.47659  Sterimol/L: 14.7585 
 
 Surface and Volume Properties
  Accessible surface: 780.527  Positive charged surface: 596.571  Negative charged surface: 177.335  Volume: 443.5
  Hydrophobic surface: 626.586  Hydrophilic surface: 153.941
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042978
PUBCHEM-ZINC03689253