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IBS-ZINC01254708

 MMsINC code: MMs01764589
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)C1Cc2c(N(c3c1cccc3)C(=O)N1CCN(CC1)CCO)cccc2
InChI:   InChI=1/C22H27N3O3/c1-28-21-16-17-6-2-4-8-19(17)25(20-9-5-3-7-18(20)21)22(27)24-12-10-23(11-13-24)14-15-26/h2-9,21,26H,10-16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.18433  SlogP: 2.89367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120515  Sterimol/B1: 2.25991  Sterimol/B2: 2.47539  Sterimol/B3: 6.11311
  Sterimol/B4: 8.31269  Sterimol/L: 15.3588 
 
 Surface and Volume Properties
  Accessible surface: 604.923  Positive charged surface: 451.894  Negative charged surface: 153.029  Volume: 368.5
  Hydrophobic surface: 525.36  Hydrophilic surface: 79.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01764590
IBS-ZINC01254708