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AURORAFEINCHEMIE-ZINC05322870

 MMsINC code: MMs00473767
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(N1CCCC1C(=O)Nc1ccc(cc1)CC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H27N3O2/c1-2-16-9-11-19(12-10-16)25-22(27)21-8-5-13-26(21)23(28)20-14-17-6-3-4-7-18(17)15-24-20/h3-4,6-7,9-12,20-21,24H,2,5,8,13-15H2,1H3,(H,25,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.91378  SlogP: 3.15934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094394  Sterimol/B1: 2.23509  Sterimol/B2: 4.02378  Sterimol/B3: 4.32535
  Sterimol/B4: 9.74005  Sterimol/L: 17.8669 
 
 Surface and Volume Properties
  Accessible surface: 670.104  Positive charged surface: 454.082  Negative charged surface: 216.021  Volume: 382
  Hydrophobic surface: 571.153  Hydrophilic surface: 98.951
 
 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.