MMsINC Database Search


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MMsINC code: MMs01171633

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NC(C)C)c1ncc(nc1)C

InChI:

InChI=1/C19H24N4O2/c1-14(2)22-18(24)9-10-23(13-16-7-5-4-6-8-16)19(25)17-12-20-15(3)11-21-17/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8752 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.85186	SlogP: 2.60852	Reactive groups: 0

Topological Properties
Globularity: 0.0969689	Sterimol/B1: 2.34366	Sterimol/B2: 3.06075	Sterimol/B3: 4.56383
Sterimol/B4: 10.116	Sterimol/L: 15.7814

Surface and Volume Properties
Accessible surface: 618.589	Positive charged surface: 422.52	Negative charged surface: 196.068	Volume: 343.625
Hydrophobic surface: 494.616	Hydrophilic surface: 123.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.