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PUBCHEM-ZINC03687884

 MMsINC code: MMs03042351
Type: Ionized
Formula: C27H33N2O+
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cc(cc3)C(CC)C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C27H32N2O/c1-4-18(2)19-12-13-25-23(15-19)22(11-7-8-14-28)27(29-25)24-16-20-9-5-6-10-21(20)17-26(24)30-3/h5-6,9-10,12-13,15-18,29H,4,7-8,11,14,28H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -8.12334  SlogP: 6.07477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142897  Sterimol/B1: 4.77977  Sterimol/B2: 4.91902  Sterimol/B3: 5.7473
  Sterimol/B4: 8.35766  Sterimol/L: 19.3459 
 
 Surface and Volume Properties
  Accessible surface: 763.111  Positive charged surface: 561.631  Negative charged surface: 186.442  Volume: 435.375
  Hydrophobic surface: 619.361  Hydrophilic surface: 143.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03042350
PUBCHEM-ZINC03687884