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CHEMDIV-ZINC04911427

 MMsINC code: MMs00964844
Type: Neutral
Formula: C25H35N3OS
SMILES:   s1cc(c2CCCCCc12)C(=O)NCCCN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C25H35N3OS/c1-19-9-10-20(2)23(17-19)28-15-13-27(14-16-28)12-6-11-26-25(29)22-18-30-24-8-5-3-4-7-21(22)24/h9-10,17-18H,3-8,11-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.641 g/mol  logS: -5.39343  SlogP: 4.57588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317256  Sterimol/B1: 2.18853  Sterimol/B2: 2.93588  Sterimol/B3: 5.15194
  Sterimol/B4: 7.0654  Sterimol/L: 23.0243 
 
 Surface and Volume Properties
  Accessible surface: 755.105  Positive charged surface: 538.339  Negative charged surface: 216.766  Volume: 439.5
  Hydrophobic surface: 708.389  Hydrophilic surface: 46.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00964845
CHEMDIV-ZINC04911427