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COMGENEX-ZINC00962171

 MMsINC code: MMs01128233
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCCC1CN1C(Nc2cc(ccc2)C(=O)NCC(C)C)c2c(cccc2)C1=O
InChI:   InChI=1/C24H29N3O3/c1-16(2)14-25-23(28)17-7-5-8-18(13-17)26-22-20-10-3-4-11-21(20)24(29)27(22)15-19-9-6-12-30-19/h3-5,7-8,10-11,13,16,19,22,26H,6,9,12,14-15H2,1-2H3,(H,25,28)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.59085  SlogP: 3.9134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102478  Sterimol/B1: 3.22838  Sterimol/B2: 4.10258  Sterimol/B3: 5.32729
  Sterimol/B4: 8.48459  Sterimol/L: 18.2618 
 
 Surface and Volume Properties
  Accessible surface: 714.383  Positive charged surface: 478.106  Negative charged surface: 236.277  Volume: 408
  Hydrophobic surface: 590.2  Hydrophilic surface: 124.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.