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ENAMINE-ZINC04938741

 MMsINC code: MMs01567778
Type: Neutral
Formula: C18H22N5O3+
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)N(c2[nH+]cn(c12)C)C
InChI:   InChI=1/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-17(25)15-16(19-10-21(15)3)22(4)18(23)26/h5-8,10-11H,9H2,1-4H3,(H,20,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -4.16473  SlogP: 1.9725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061731  Sterimol/B1: 2.83891  Sterimol/B2: 4.25131  Sterimol/B3: 4.93403
  Sterimol/B4: 6.10654  Sterimol/L: 18.2243 
 
 Surface and Volume Properties
  Accessible surface: 631.452  Positive charged surface: 474.419  Negative charged surface: 157.034  Volume: 340.25
  Hydrophobic surface: 407.272  Hydrophilic surface: 224.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01567779
ENAMINE-ZINC04938741