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PUBCHEM-ZINC02182536

 MMsINC code: MMs02882508
Type: Ionized
Formula: C30H35N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+]1CCCCCC1
InChI:   InChI=1/C30H34N2O/c1-23-16-17-28-27(20-23)29(24-12-6-4-7-13-24)30(25-14-8-5-9-15-25)32(28)22-26(33)21-31-18-10-2-3-11-19-31/h4-9,12-17,20,26,33H,2-3,10-11,18-19,21-22H2,1H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.623 g/mol  logS: -7.49115  SlogP: 5.36992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148289  Sterimol/B1: 2.39608  Sterimol/B2: 4.5937  Sterimol/B3: 5.03831
  Sterimol/B4: 12.2826  Sterimol/L: 16.5284 
 
 Surface and Volume Properties
  Accessible surface: 762.858  Positive charged surface: 534.006  Negative charged surface: 224.851  Volume: 471.25
  Hydrophobic surface: 736.592  Hydrophilic surface: 26.266
 
 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:


MMs02882507
PUBCHEM-ZINC02182536