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PUBCHEM-ZINC06027002

 MMsINC code: MMs03501919
Type: Ionized
Formula: C24H31N3O2+2
SMILES:   O(CCC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1cc2c(cc1)cncc2
InChI:   InChI=1/C24H29N3O2/c1-27(2)11-4-12-29-23-15-21-18(14-22(23)28-3)8-10-26-24(21)19-5-6-20-16-25-9-7-17(20)13-19/h5-7,9,13-16,24,26H,4,8,10-12H2,1-3H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -3.84853  SlogP: 1.46117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956873  Sterimol/B1: 3.29138  Sterimol/B2: 4.81888  Sterimol/B3: 6.53986
  Sterimol/B4: 9.27059  Sterimol/L: 16.8249 
 
 Surface and Volume Properties
  Accessible surface: 720.592  Positive charged surface: 605.369  Negative charged surface: 106.765  Volume: 410.125
  Hydrophobic surface: 596.717  Hydrophilic surface: 123.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03501918
PUBCHEM-ZINC06027002