MMsINC Database Search


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MMsINC code: MMs00576367

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NCCc1ccccc1)c1n(nc(c1)C1CC1)C

InChI:

InChI=1/C16H19N3O/c1-19-15(11-14(18-19)13-7-8-13)16(20)17-10-9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0586 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.45824	SlogP: 2.62917	Reactive groups: 0

Topological Properties
Globularity: 0.0503299	Sterimol/B1: 1.98152	Sterimol/B2: 3.46823	Sterimol/B3: 3.89833
Sterimol/B4: 7.96828	Sterimol/L: 17.3844

Surface and Volume Properties
Accessible surface: 548.997	Positive charged surface: 358.141	Negative charged surface: 190.856	Volume: 278.125
Hydrophobic surface: 441.575	Hydrophilic surface: 107.422

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.