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ENAMINE-ZINC04722860

 MMsINC code: MMs01551231
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C(Nc1ccc(cc1)C)N1CCN(CC1)CCNC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H29N5O2/c1-17-3-7-19(8-4-17)24-21(28)23-11-12-26-13-15-27(16-14-26)22(29)25-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3,(H,25,29)(H2,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -4.15442  SlogP: 3.27464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263009  Sterimol/B1: 2.73495  Sterimol/B2: 3.14819  Sterimol/B3: 4.89675
  Sterimol/B4: 6.68378  Sterimol/L: 24.856 
 
 Surface and Volume Properties
  Accessible surface: 736.507  Positive charged surface: 515.36  Negative charged surface: 221.147  Volume: 397.25
  Hydrophobic surface: 632.642  Hydrophilic surface: 103.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01551232
ENAMINE-ZINC04722860