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ENAMINE-ZINC04829779

 MMsINC code: MMs01554754
Type: Neutral
Formula: C20H26N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)N(Cc1ccccc1)C(C)(C)C)C
InChI:   InChI=1/C20H25N5O3/c1-20(2,3)25(11-14-9-7-6-8-10-14)15(26)12-24-13-21-17-16(24)18(27)23(5)19(28)22(17)4/h6-10,13H,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -3.48005  SlogP: 2.3041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174412  Sterimol/B1: 2.26567  Sterimol/B2: 3.68056  Sterimol/B3: 5.53684
  Sterimol/B4: 7.99985  Sterimol/L: 16.344 
 
 Surface and Volume Properties
  Accessible surface: 629.608  Positive charged surface: 469.643  Negative charged surface: 159.965  Volume: 379.875
  Hydrophobic surface: 460.375  Hydrophilic surface: 169.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01554755
ENAMINE-ZINC04829779