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ENAMINE-ZINC03348238

 MMsINC code: MMs01387744
Type: Ionized
Formula: C23H29N4O2S+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H28N4O2S/c1-15-3-8-18-19(13-15)30-23-21(18)22(28)24-20(25-23)14-26-9-11-27(12-10-26)16-4-6-17(29-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,24,25,28)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -5.55496  SlogP: 2.05994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341838  Sterimol/B1: 2.2323  Sterimol/B2: 2.99146  Sterimol/B3: 4.02993
  Sterimol/B4: 8.28155  Sterimol/L: 22.0219 
 
 Surface and Volume Properties
  Accessible surface: 721.877  Positive charged surface: 538.843  Negative charged surface: 183.034  Volume: 414
  Hydrophobic surface: 589.397  Hydrophilic surface: 132.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01387743
ENAMINE-ZINC03348238