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ENAMINE-ZINC03339121

 MMsINC code: MMs01381960
Type: Ionized
Formula: C23H29N4O2S+
SMILES:   s1cc(c2c1nc(nc2N1CC(OC(C1)C)C)C[NH+]1CCOCC1)-c1ccccc1
InChI:   InChI=1/C23H28N4O2S/c1-16-12-27(13-17(2)29-16)22-21-19(18-6-4-3-5-7-18)15-30-23(21)25-20(24-22)14-26-8-10-28-11-9-26/h3-7,15-17H,8-14H2,1-2H3/p+1/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -6.13398  SlogP: 2.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13089  Sterimol/B1: 2.46371  Sterimol/B2: 3.94389  Sterimol/B3: 6.38536
  Sterimol/B4: 7.8749  Sterimol/L: 17.0306 
 
 Surface and Volume Properties
  Accessible surface: 665.511  Positive charged surface: 488.925  Negative charged surface: 173.75  Volume: 415.125
  Hydrophobic surface: 549.494  Hydrophilic surface: 116.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01381959
ENAMINE-ZINC03339121