MMsINC Database Search


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MMsINC code: MMs01436796

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1c(cccc1C)CC)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C17H19N3O2/c1-3-12-6-4-5-11(2)15(12)20-16(21)13-7-9-14(10-8-13)19-17(18)22/h4-10H,3H2,1-2H3,(H,20,21)(H3,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0976 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.34033	SlogP: 3.30029	Reactive groups: 0

Topological Properties
Globularity: 0.0529556	Sterimol/B1: 2.1966	Sterimol/B2: 2.51753	Sterimol/B3: 4.49035
Sterimol/B4: 7.6631	Sterimol/L: 17.1519

Surface and Volume Properties
Accessible surface: 548.358	Positive charged surface: 333.801	Negative charged surface: 214.557	Volume: 292.625
Hydrophobic surface: 381.059	Hydrophilic surface: 167.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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.