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COMGENEX-ZINC06802247

MMsINC code: MMs01211685

Type: Ionized
Formula: C21H30N5O2S+
SMILES:   S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C21H29N5O2S/c1-16-14-19(26-10-12-28-13-11-26)24-21(23-16)29-15-17-4-6-18(7-5-17)20(27)22-8-9-25(2)3/h4-7,14H,8-13,15H2,1-3H3,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.57 g/mol  logS: -4.54195  SlogP: 1.05462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256727  Sterimol/B1: 2.26718  Sterimol/B2: 2.89697  Sterimol/B3: 4.36289
  Sterimol/B4: 9.50488  Sterimol/L: 21.88 
 
 Surface and Volume Properties
  Accessible surface: 770.257  Positive charged surface: 596.123  Negative charged surface: 174.134  Volume: 413.5
  Hydrophobic surface: 576.949  Hydrophilic surface: 193.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01211684
COMGENEX-ZINC06802247