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CHEMDIV-ZINC03048400

 MMsINC code: MMs00908140
Type: Ionized
Formula: C24H32N3O2+
SMILES:   O=C1N(Cc2ccc(cc2)C)C(c2c1cccc2)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C24H31N3O2/c1-4-26(5-2)16-8-15-25-23(28)22-20-9-6-7-10-21(20)24(29)27(22)17-19-13-11-18(3)12-14-19/h6-7,9-14,22H,4-5,8,15-17H2,1-3H3,(H,25,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -4.6915  SlogP: 2.48502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991263  Sterimol/B1: 3.15409  Sterimol/B2: 3.94162  Sterimol/B3: 5.33963
  Sterimol/B4: 9.88169  Sterimol/L: 16.6281 
 
 Surface and Volume Properties
  Accessible surface: 722.494  Positive charged surface: 489.103  Negative charged surface: 233.391  Volume: 415.375
  Hydrophobic surface: 592.785  Hydrophilic surface: 129.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00908139
CHEMDIV-ZINC03048400