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ENAMINE-ZINC06561018

 MMsINC code: MMs01674648
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C(NCC(=O)Nc1c(cccc1C)C)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C24H27N3O2/c1-14-7-9-20-18(11-14)19-12-17(8-10-21(19)26-20)24(29)25-13-22(28)27-23-15(2)5-4-6-16(23)3/h4-6,8,10,12,14,26H,7,9,11,13H2,1-3H3,(H,25,29)(H,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.74231  SlogP: 4.27798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026708  Sterimol/B1: 2.26433  Sterimol/B2: 3.05383  Sterimol/B3: 5.33839
  Sterimol/B4: 6.0985  Sterimol/L: 21.3634 
 
 Surface and Volume Properties
  Accessible surface: 689.884  Positive charged surface: 460.287  Negative charged surface: 224.682  Volume: 390.25
  Hydrophobic surface: 566.493  Hydrophilic surface: 123.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.