MMsINC Database Search


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MMsINC code: MMs02652057

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1ccc(Nc2cc(nc3c2cc(cc3)C)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.654 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.5905	SlogP: 4.55364	Reactive groups: 0

Topological Properties
Globularity: 0.0239222	Sterimol/B1: 2.29465	Sterimol/B2: 2.60241	Sterimol/B3: 3.27817
Sterimol/B4: 8.29669	Sterimol/L: 17.1677

Surface and Volume Properties
Accessible surface: 573.726	Positive charged surface: 347.793	Negative charged surface: 221.089	Volume: 306.875
Hydrophobic surface: 494.628	Hydrophilic surface: 79.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.