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PUBCHEM-ZINC03678597

 MMsINC code: MMs03040123
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O(C)c1ccc(cc1C(C)(C)C)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C24H28N2O3/c1-24(2,3)17-12-14(10-11-20(17)28-4)21-22-16(13-19(26-21)23(27)29-5)15-8-6-7-9-18(15)25-22/h6-12,19,21,25-26H,13H2,1-5H3/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -5.66026  SlogP: 3.31997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171185  Sterimol/B1: 2.04453  Sterimol/B2: 6.48155  Sterimol/B3: 7.15307
  Sterimol/B4: 7.68123  Sterimol/L: 16.0555 
 
 Surface and Volume Properties
  Accessible surface: 695.093  Positive charged surface: 504.742  Negative charged surface: 185.012  Volume: 400.125
  Hydrophobic surface: 569.421  Hydrophilic surface: 125.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03040122
PUBCHEM-ZINC03678597