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CHEMDIV-ZINC04939107

 MMsINC code: MMs00971725
Type: Neutral
Formula: C23H30N4O2S
SMILES:   s1c-2c(cc1C(=O)NCCCN1CCN(CC1)CC)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C23H30N4O2S/c1-3-25-12-14-26(15-13-25)11-7-10-24-22(28)20-16-18-21(30-20)17-8-5-6-9-19(17)27(4-2)23(18)29/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -4.75217  SlogP: 3.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162025  Sterimol/B1: 2.73786  Sterimol/B2: 3.90632  Sterimol/B3: 4.02011
  Sterimol/B4: 7.16343  Sterimol/L: 22.5929 
 
 Surface and Volume Properties
  Accessible surface: 738.02  Positive charged surface: 511.193  Negative charged surface: 226.827  Volume: 416.375
  Hydrophobic surface: 612.645  Hydrophilic surface: 125.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00971726
CHEMDIV-ZINC04939107