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COMGENEX-ZINC06832954

 MMsINC code: MMs01212251
Type: Neutral
Formula: C21H31ClN3O3+
SMILES:   Clc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C21H30ClN3O3/c1-15-8-10-21(11-9-15)25(20(27)16-6-4-5-7-17(16)22)18(14-28-21)19(26)23-12-13-24(2)3/h4-7,15,18H,8-14H2,1-3H3,(H,23,26)/p+1/t15-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.95 g/mol  logS: -4.53918  SlogP: 1.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120794  Sterimol/B1: 2.48338  Sterimol/B2: 2.83997  Sterimol/B3: 5.57269
  Sterimol/B4: 8.96887  Sterimol/L: 17.2383 
 
 Surface and Volume Properties
  Accessible surface: 664.528  Positive charged surface: 494.651  Negative charged surface: 169.877  Volume: 398.25
  Hydrophobic surface: 539.617  Hydrophilic surface: 124.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01212252
COMGENEX-ZINC06832954