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IFLAB-ZINC04193661

 MMsINC code: MMs02027650
Type: Ionized
Formula: C22H30N3OS+
SMILES:   s1c2c(CCCC2)c(C([NH+]2CCC(CC2)C)c2cccnc2)c1NC(=O)C
InChI:   InChI=1/C22H29N3OS/c1-15-9-12-25(13-10-15)21(17-6-5-11-23-14-17)20-18-7-3-4-8-19(18)27-22(20)24-16(2)26/h5-6,11,14-15,21H,3-4,7-10,12-13H2,1-2H3,(H,24,26)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -4.27434  SlogP: 3.47994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387265  Sterimol/B1: 2.6738  Sterimol/B2: 5.21679  Sterimol/B3: 5.52996
  Sterimol/B4: 9.00593  Sterimol/L: 14.2373 
 
 Surface and Volume Properties
  Accessible surface: 640.851  Positive charged surface: 468.323  Negative charged surface: 172.528  Volume: 390.125
  Hydrophobic surface: 558.422  Hydrophilic surface: 82.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02027649
IFLAB-ZINC04193661