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PUBCHEM-ZINC02083418

 MMsINC code: MMs02870952
Type: Ionized
Formula: C31H37N2O+
SMILES:   OC(Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C31H36N2O/c1-22-14-16-32(17-15-22)20-27(34)21-33-30-24(3)18-23(2)19-28(30)29(25-10-6-4-7-11-25)31(33)26-12-8-5-9-13-26/h4-13,18-19,22,27,34H,14-17,20-21H2,1-3H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.65 g/mol  logS: -7.96507  SlogP: 5.53424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154571  Sterimol/B1: 2.42216  Sterimol/B2: 4.21418  Sterimol/B3: 5.89645
  Sterimol/B4: 11.6144  Sterimol/L: 17.6762 
 
 Surface and Volume Properties
  Accessible surface: 777.424  Positive charged surface: 540.49  Negative charged surface: 232.66  Volume: 491.875
  Hydrophobic surface: 724.471  Hydrophilic surface: 52.953
 
 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:


MMs02870951
PUBCHEM-ZINC02083418