MMsINC Database Search


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MMsINC code: MMs01504344

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(C)(C)C)CCC

InChI:

InChI=1/C16H21N3O2/c1-5-10-19-15(21)12-9-7-6-8-11(12)13(18-19)14(20)17-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9975 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.76864	SlogP: 2.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0736604	Sterimol/B1: 2.15585	Sterimol/B2: 3.24661	Sterimol/B3: 3.94573
Sterimol/B4: 10.4384	Sterimol/L: 12.913

Surface and Volume Properties
Accessible surface: 542.86	Positive charged surface: 361.659	Negative charged surface: 181.201	Volume: 288.5
Hydrophobic surface: 405.532	Hydrophilic surface: 137.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.