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IBS-ZINC02399710

 MMsINC code: MMs01851405
Type: Neutral
Formula: C21H21ClN3O+
SMILES:   Clc1cc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C21H20ClN3O/c1-15-7-9-16(10-8-15)19-13-24(21-6-3-11-25(19)21)14-20(26)23-18-5-2-4-17(22)12-18/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -5.57001  SlogP: 4.52209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722342  Sterimol/B1: 2.5147  Sterimol/B2: 3.4547  Sterimol/B3: 4.55277
  Sterimol/B4: 8.0504  Sterimol/L: 19.8711 
 
 Surface and Volume Properties
  Accessible surface: 644.335  Positive charged surface: 388.682  Negative charged surface: 255.653  Volume: 353.5
  Hydrophobic surface: 575.206  Hydrophilic surface: 69.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.