MMsINC Database Search


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MMsINC code: MMs01748949

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)CC)-c1cc(ccc1)C)C

InChI:

InChI=1/C17H19N3O2/c1-5-20-10-13-14(16(21)19(4)17(22)18(13)3)15(20)12-8-6-7-11(2)9-12/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5634 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.25946	SlogP: 3.39162	Reactive groups: 0

Topological Properties
Globularity: 0.111051	Sterimol/B1: 2.19311	Sterimol/B2: 2.35379	Sterimol/B3: 5.23069
Sterimol/B4: 8.28137	Sterimol/L: 14.0358

Surface and Volume Properties
Accessible surface: 530.953	Positive charged surface: 380.875	Negative charged surface: 150.078	Volume: 293.25
Hydrophobic surface: 436.584	Hydrophilic surface: 94.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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.