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PUBCHEM-ZINC03737573

 MMsINC code: MMs03064726
Type: Ionized
Formula: C29H33N2O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(cc(c1)C)C(C)
(C)C
InChI:   InChI=1/C29H32N2O/c1-19-14-21(16-22(15-19)29(2,3)4)27-28-24(12-13-30-27)25-17-23(10-11-26(25)31-28)32-18-20-8-6-5-7-9-20/h5-11,14-17,27,30-31H,12-13,18H2,1-4H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.596 g/mol  logS: -7.80736  SlogP: 5.92359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707598  Sterimol/B1: 2.32011  Sterimol/B2: 2.45363  Sterimol/B3: 7.51839
  Sterimol/B4: 7.80163  Sterimol/L: 22.5579 
 
 Surface and Volume Properties
  Accessible surface: 783.145  Positive charged surface: 534.07  Negative charged surface: 243.761  Volume: 456.125
  Hydrophobic surface: 677.466  Hydrophilic surface: 105.679
 
 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: 0
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Parent related molecule:


MMs03064725
PUBCHEM-ZINC03737573