MMsINC Database Search


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MMsINC code: MMs00075719

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1N(CC(=O)Nc2ccc(N(C)C)cc2)C(=Nc2c1cccc2)C

InChI:

InChI=1/C19H20N4O2/c1-13-20-17-7-5-4-6-16(17)19(25)23(13)12-18(24)21-14-8-10-15(11-9-14)22(2)3/h4-11H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.844 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.01666	SlogP: 2.897	Reactive groups: 0

Topological Properties
Globularity: 0.0652931	Sterimol/B1: 2.40826	Sterimol/B2: 2.46805	Sterimol/B3: 5.53114
Sterimol/B4: 6.97033	Sterimol/L: 18.1069

Surface and Volume Properties
Accessible surface: 597.758	Positive charged surface: 398.844	Negative charged surface: 198.914	Volume: 324.375
Hydrophobic surface: 514.881	Hydrophilic surface: 82.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.