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PUBCHEM-ZINC02003332

 MMsINC code: MMs02844840
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8146 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: 0.0850926  Sterimol/B1: 2.05952  Sterimol/B2: 3.66955  Sterimol/B3: 6.5644
  Sterimol/B4: 7.27926  Sterimol/L: 19.0969 
 
 Surface and Volume Properties
  Accessible surface: 673.915  Positive charged surface: 451.794  Negative charged surface: 222.121  Volume: 399.5
  Hydrophobic surface: 483.559  Hydrophilic surface: 190.356
 
 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:


MMs02844839
PUBCHEM-ZINC02003332