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COMGENEX-ZINC00736699

 MMsINC code: MMs01125795
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1
InChI:   InChI=1/C25H33N3O2/c1-3-19(2)26-25(30)22-18-21(13-14-23(22)28-16-8-5-9-17-28)27-24(29)15-12-20-10-6-4-7-11-20/h4,6-7,10-11,13-14,18-19H,3,5,8-9,12,15-17H2,1-2H3,(H,26,30)(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -4.98214  SlogP: 4.77647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581873  Sterimol/B1: 2.44735  Sterimol/B2: 2.44847  Sterimol/B3: 5.44708
  Sterimol/B4: 10.6595  Sterimol/L: 19.772 
 
 Surface and Volume Properties
  Accessible surface: 751.068  Positive charged surface: 529.146  Negative charged surface: 221.923  Volume: 424.875
  Hydrophobic surface: 644.733  Hydrophilic surface: 106.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.