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IBS-ZINC02228929

 MMsINC code: MMs01809582
Type: Ionized
Formula: C21H23N2O3+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCC(CC2)C)C(=O)/C/1=C/c1cccnc1
InChI:   InChI=1/C21H22N2O3/c1-14-6-9-23(10-7-14)13-17-18(24)5-4-16-20(25)19(26-21(16)17)11-15-3-2-8-22-12-15/h2-5,8,11-12,14,24H,6-7,9-10,13H2,1H3/p+1/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.426 g/mol  logS: -4.04483  SlogP: 2.4846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560017  Sterimol/B1: 2.89991  Sterimol/B2: 3.14167  Sterimol/B3: 4.89399
  Sterimol/B4: 6.4528  Sterimol/L: 19.3582 
 
 Surface and Volume Properties
  Accessible surface: 622.816  Positive charged surface: 466.8  Negative charged surface: 156.017  Volume: 345.25
  Hydrophobic surface: 507.714  Hydrophilic surface: 115.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01809581
IBS-ZINC02228929