MMsINC Database Search


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MMsINC code: MMs00136213

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1N(c2cccc(C)c2C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C17H16N2O/c1-11-7-6-10-16(12(11)2)19-13(3)18-15-9-5-4-8-14(15)17(19)20/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9557 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.55107	SlogP: 4.01374	Reactive groups: 0

Topological Properties
Globularity: 0.160015	Sterimol/B1: 2.70794	Sterimol/B2: 2.84775	Sterimol/B3: 5.43685
Sterimol/B4: 6.0493	Sterimol/L: 14.4382

Surface and Volume Properties
Accessible surface: 482.908	Positive charged surface: 276.445	Negative charged surface: 206.463	Volume: 265.75
Hydrophobic surface: 443.54	Hydrophilic surface: 39.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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.