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ASINEX-ZINC04161999

 MMsINC code: MMs00313088
Type: Ionized
Formula: C20H31N4O3S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](C)C)NCCOC
InChI:   InChI=1/C20H30N4O3S/c1-23(2)9-5-10-24(20(28)21-8-11-26-3)14-16-12-15-6-7-17(27-4)13-18(15)22-19(16)25/h6-7,12-13H,5,8-11,14H2,1-4H3,(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)=44.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -3.85445  SlogP: 0.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100628  Sterimol/B1: 2.48412  Sterimol/B2: 3.18739  Sterimol/B3: 7.0361
  Sterimol/B4: 9.03094  Sterimol/L: 18.4283 
 
 Surface and Volume Properties
  Accessible surface: 719.994  Positive charged surface: 572.426  Negative charged surface: 147.568  Volume: 411.75
  Hydrophobic surface: 531.893  Hydrophilic surface: 188.101
 
 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:


MMs00313087
ASINEX-ZINC04161999