MMsINC Database Search


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MMsINC code: MMs01048369

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

o1nc(c2cc(ccc12)C)CNC(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C16H16N4O2/c1-10-3-5-14-12(7-10)13(20-22-14)9-18-16(21)19-15-6-4-11(2)8-17-15/h3-8H,9H2,1-2H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7319 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.52955	SlogP: 3.42774	Reactive groups: 0

Topological Properties
Globularity: 0.0504766	Sterimol/B1: 1.98284	Sterimol/B2: 3.39733	Sterimol/B3: 4.23303
Sterimol/B4: 7.51649	Sterimol/L: 17.7149

Surface and Volume Properties
Accessible surface: 561.477	Positive charged surface: 346.909	Negative charged surface: 210.07	Volume: 282.625
Hydrophobic surface: 446.614	Hydrophilic surface: 114.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.