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ASINEX-ZINC04160480

 MMsINC code: MMs00311940
Type: Ionized
Formula: C20H29N4O3S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC[NH+](C)C)NCCCC
InChI:   InChI=1/C20H28N4O3S/c1-4-5-6-21-20(28)24(8-7-23(2)3)12-15-9-14-10-17-18(27-13-26-17)11-16(14)22-19(15)25/h9-11H,4-8,12-13H2,1-3H3,(H,21,28)(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.543 g/mol  logS: -4.45896  SlogP: 0.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133737  Sterimol/B1: 2.72328  Sterimol/B2: 2.92  Sterimol/B3: 6.32983
  Sterimol/B4: 8.51639  Sterimol/L: 18.586 
 
 Surface and Volume Properties
  Accessible surface: 679.183  Positive charged surface: 511.486  Negative charged surface: 167.697  Volume: 397.875
  Hydrophobic surface: 447.628  Hydrophilic surface: 231.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00311939
ASINEX-ZINC04160480