MMsINC Database Search


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MMsINC code: MMs01410558

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(CC)c1ncccc1C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H22N4O2/c1-4-25-19-13(8-7-11-20-19)18(24)23-16(12(2)3)17-21-14-9-5-6-10-15(14)22-17/h5-12,16H,4H2,1-3H3,(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1222 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.71189	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0826655	Sterimol/B1: 2.42203	Sterimol/B2: 3.54409	Sterimol/B3: 6.03876
Sterimol/B4: 7.4259	Sterimol/L: 17.5645

Surface and Volume Properties
Accessible surface: 615.39	Positive charged surface: 416.3	Negative charged surface: 199.09	Volume: 335.375
Hydrophobic surface: 493.681	Hydrophilic surface: 121.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.