MMsINC Database Search


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MMsINC code: MMs02647367

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C19H19N3O/c1-3-13(2)21-19(23)16-11-18(14-7-6-10-20-12-14)22-17-9-5-4-8-15(16)17/h4-13H,3H2,1-2H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4717 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.11278	SlogP: 3.8251	Reactive groups: 0

Topological Properties
Globularity: 0.0668876	Sterimol/B1: 2.14563	Sterimol/B2: 4.49932	Sterimol/B3: 5.4346
Sterimol/B4: 8.85478	Sterimol/L: 14.191

Surface and Volume Properties
Accessible surface: 566.553	Positive charged surface: 358.802	Negative charged surface: 196.888	Volume: 308.375
Hydrophobic surface: 466.026	Hydrophilic surface: 100.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.