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PUBCHEM-ZINC02003334

 MMsINC code: MMs02844842
Type: Ionized
Formula: C23H30N3O2+
SMILES:   O=C1NC(c2c(cccc2)C1C(C)C)c1ccc(NC(=O)C[NH2+]C(C)C)cc1
InChI:   InChI=1/C23H29N3O2/c1-14(2)21-18-7-5-6-8-19(18)22(26-23(21)28)16-9-11-17(12-10-16)25-20(27)13-24-15(3)4/h5-12,14-15,21-22,24H,13H2,1-4H3,(H,25,27)(H,26,28)/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.31405  SlogP: 2.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041513  Sterimol/B1: 2.14721  Sterimol/B2: 3.64872  Sterimol/B3: 4.22996
  Sterimol/B4: 8.17681  Sterimol/L: 20.5786 
 
 Surface and Volume Properties
  Accessible surface: 697.716  Positive charged surface: 468.704  Negative charged surface: 229.012  Volume: 399.75
  Hydrophobic surface: 501.746  Hydrophilic surface: 195.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02844841
PUBCHEM-ZINC02003334