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CHEMDIV-ZINC04190431

 MMsINC code: MMs00931672
Type: Ionized
Formula: C27H32N3O2+
SMILES:   O(C)c1ccc(cc1)C[NH+]1CCN(CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C27H31N3O2/c1-32-23-12-10-21(11-13-23)18-28-14-16-29(17-15-28)19-22(31)20-30-26-8-4-2-6-24(26)25-7-3-5-9-27(25)30/h2-13,22,31H,14-20H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.572 g/mol  logS: -4.95144  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437174  Sterimol/B1: 2.88464  Sterimol/B2: 4.78884  Sterimol/B3: 4.95052
  Sterimol/B4: 6.763  Sterimol/L: 22.3331 
 
 Surface and Volume Properties
  Accessible surface: 756.952  Positive charged surface: 525.865  Negative charged surface: 219.53  Volume: 448.125
  Hydrophobic surface: 699.496  Hydrophilic surface: 57.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00931671
CHEMDIV-ZINC04190431