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CHEMDIV-ZINC04562704

 MMsINC code: MMs00937058
Type: Neutral
Formula: C20H29N5O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCCCC(=O)NCCN(C)C)C2=O
InChI:   InChI=1/C20H29N5O3S/c1-24(2)11-10-22-16(26)8-5-9-21-17(27)12-25-13-23-19-18(20(25)28)14-6-3-4-7-15(14)29-19/h13H,3-12H2,1-2H3,(H,21,27)(H,22,26)

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Potential Energy
Epot(MMFF94)=44.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -3.36228  SlogP: 1.31664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229106  Sterimol/B1: 2.76095  Sterimol/B2: 4.2789  Sterimol/B3: 4.49111
  Sterimol/B4: 6.02249  Sterimol/L: 24.5032 
 
 Surface and Volume Properties
  Accessible surface: 741.523  Positive charged surface: 578.275  Negative charged surface: 163.248  Volume: 397.125
  Hydrophobic surface: 580.323  Hydrophilic surface: 161.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00937059
CHEMDIV-ZINC04562704