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IBS-ZINC03859045

 MMsINC code: MMs01871038
Type: Tautomer
Formula: C24H27N3O2
SMILES:   O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C/NCC1N(CCC1)CC
InChI:   InChI=1/C24H27N3O2/c1-3-26-14-8-10-18(26)15-25-16-21-19-11-5-6-12-20(19)23(28)27(24(21)29)22-13-7-4-9-17(22)2/h4-7,9,11-13,16,18,25H,3,8,10,14-15H2,1-2H3/b21-16+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.74564  SlogP: 3.59682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154622  Sterimol/B1: 2.10103  Sterimol/B2: 4.34239  Sterimol/B3: 6.87631
  Sterimol/B4: 7.54619  Sterimol/L: 16.5547 
 
 Surface and Volume Properties
  Accessible surface: 663.17  Positive charged surface: 426.859  Negative charged surface: 236.311  Volume: 392.625
  Hydrophobic surface: 584.517  Hydrophilic surface: 78.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01871037
IBS-ZINC03859045