MMsINC Database Search


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MMsINC code: MMs00338824

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C19H19N3O/c1-12-4-9-17-16(10-12)18-11-13(2)21-22(18)19(20-17)14-5-7-15(23-3)8-6-14/h4-11,19-20H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.827 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.54173	SlogP: 4.24344	Reactive groups: 0

Topological Properties
Globularity: 0.234223	Sterimol/B1: 2.52225	Sterimol/B2: 2.84368	Sterimol/B3: 5.60202
Sterimol/B4: 9.81534	Sterimol/L: 13.6366

Surface and Volume Properties
Accessible surface: 563.747	Positive charged surface: 372.758	Negative charged surface: 190.989	Volume: 306.25
Hydrophobic surface: 508.772	Hydrophilic surface: 54.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.