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IBS-ZINC02353473

 MMsINC code: MMs01841115
Type: Ionized
Formula: C21H23N2O3+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCC(CC2)C)C(=O)/C/1=C/c1ccncc1
InChI:   InChI=1/C21H22N2O3/c1-14-6-10-23(11-7-14)13-17-18(24)3-2-16-20(25)19(26-21(16)17)12-15-4-8-22-9-5-15/h2-5,8-9,12,14,24H,6-7,10-11,13H2,1H3/p+1/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0793 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: 0.0907769  Sterimol/B1: 2.09947  Sterimol/B2: 2.74145  Sterimol/B3: 4.97344
  Sterimol/B4: 9.71355  Sterimol/L: 15.5907 
 
 Surface and Volume Properties
  Accessible surface: 615.682  Positive charged surface: 460.069  Negative charged surface: 155.612  Volume: 345.125
  Hydrophobic surface: 491.941  Hydrophilic surface: 123.741
 
 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:


MMs01841114
IBS-ZINC02353473