MMsINC Database Search


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MMsINC code: MMs02246265

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(c1cnccc1C(=O)N(CC)CC)c1ccncc1

InChI:

InChI=1/C16H17N3O2/c1-3-19(4-2)16(21)13-7-10-18-11-14(13)15(20)12-5-8-17-9-6-12/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6992 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -1.63597	SlogP: 2.1896	Reactive groups: 0

Topological Properties
Globularity: 0.247932	Sterimol/B1: 2.55552	Sterimol/B2: 2.74404	Sterimol/B3: 5.2953
Sterimol/B4: 8.43835	Sterimol/L: 11.7555

Surface and Volume Properties
Accessible surface: 505.997	Positive charged surface: 369.437	Negative charged surface: 136.56	Volume: 280.375
Hydrophobic surface: 396.437	Hydrophilic surface: 109.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.