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ASINEX-ZINC05001619

 MMsINC code: MMs00430899
Type: Neutral
Formula: C23H33N5OS
SMILES:   S(CC)c1nnc(n1C)C1N(CCC1)CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H33N5OS/c1-3-30-23-25-24-22(26(23)2)20-10-7-13-28(20)17-21(29)27-14-11-19(12-15-27)16-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=82.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.617 g/mol  logS: -4.9215  SlogP: 3.99997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108574  Sterimol/B1: 2.38384  Sterimol/B2: 3.71664  Sterimol/B3: 5.90913
  Sterimol/B4: 10.2812  Sterimol/L: 19.5303 
 
 Surface and Volume Properties
  Accessible surface: 751.944  Positive charged surface: 535.202  Negative charged surface: 216.742  Volume: 429.5
  Hydrophobic surface: 635.312  Hydrophilic surface: 116.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00430900
ASINEX-ZINC05001619