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AURORAFEINCHEMIE-ZINC05245429

 MMsINC code: MMs00473113
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(N1CCCC1C(=O)Nc1ccc(cc1C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H27N3O2/c1-15-9-10-19(16(2)12-15)25-22(27)21-8-5-11-26(21)23(28)20-13-17-6-3-4-7-18(17)14-24-20/h3-4,6-7,9-10,12,20-21,24H,5,8,11,13-14H2,1-2H3,(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)=131.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.55903  SlogP: 3.21381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109212  Sterimol/B1: 2.30181  Sterimol/B2: 3.369  Sterimol/B3: 4.95912
  Sterimol/B4: 9.55523  Sterimol/L: 18.0033 
 
 Surface and Volume Properties
  Accessible surface: 665.645  Positive charged surface: 443.535  Negative charged surface: 222.11  Volume: 378.5
  Hydrophobic surface: 599.025  Hydrophilic surface: 66.62
 
 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.