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NCID-ZINC01668388

 MMsINC code: MMs02304482
Type: Ionized
Formula: C25H32NOS+
SMILES:   s1cccc1C(Cc1ccc(cc1)C)c1ccc(OCC[NH+](CC)CC)cc1
InChI:   InChI=1/C25H31NOS/c1-4-26(5-2)16-17-27-23-14-12-22(13-15-23)24(25-7-6-18-28-25)19-21-10-8-20(3)9-11-21/h6-15,18,24H,4-5,16-17,19H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.603 g/mol  logS: -5.75063  SlogP: 4.73459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591232  Sterimol/B1: 3.90035  Sterimol/B2: 4.0133  Sterimol/B3: 4.06626
  Sterimol/B4: 6.4372  Sterimol/L: 20.1377 
 
 Surface and Volume Properties
  Accessible surface: 737.606  Positive charged surface: 484.353  Negative charged surface: 253.253  Volume: 427.75
  Hydrophobic surface: 678.945  Hydrophilic surface: 58.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02304481
NCID-ZINC01668388