MMsINC Database Search


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MMsINC code: MMs01605949

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1ccccc1CC)Cn1c2c(nc1CC)cccc2

InChI:

InChI=1/C19H21N3O/c1-3-14-9-5-6-10-15(14)21-19(23)13-22-17-12-8-7-11-16(17)20-18(22)4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.242 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.56477	SlogP: 4.06614	Reactive groups: 0

Topological Properties
Globularity: 0.170814	Sterimol/B1: 2.31136	Sterimol/B2: 4.91954	Sterimol/B3: 5.45962
Sterimol/B4: 6.77419	Sterimol/L: 14.9311

Surface and Volume Properties
Accessible surface: 572.302	Positive charged surface: 360.84	Negative charged surface: 211.462	Volume: 316.625
Hydrophobic surface: 492.614	Hydrophilic surface: 79.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.