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ENAMINE-ZINC06553669

 MMsINC code: MMs01673313
Type: Neutral
Formula: C19H18N5O3+
SMILES:   O=C1N(CC(=O)Nc2[nH+]c3c([nH]2)cccc3)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C19H17N5O3/c1-19(12-7-3-2-4-8-12)16(26)24(18(27)23-19)11-15(25)22-17-20-13-9-5-6-10-14(13)21-17/h2-10H,11H2,1H3,(H,23,27)(H2,20,21,22,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.385 g/mol  logS: -5.12308  SlogP: 1.6992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352669  Sterimol/B1: 2.14125  Sterimol/B2: 3.39604  Sterimol/B3: 4.48505
  Sterimol/B4: 6.04132  Sterimol/L: 20.2376 
 
 Surface and Volume Properties
  Accessible surface: 617.958  Positive charged surface: 371.08  Negative charged surface: 246.877  Volume: 336
  Hydrophobic surface: 402.386  Hydrophilic surface: 215.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01673314
ENAMINE-ZINC06553669