MMsINC Database Search


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MMsINC code: MMs00140198

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNc1ccc(cc1)C

InChI:

InChI=1/C17H16N2O/c1-12-4-7-14(8-5-12)19-11-13-6-9-16(20)17-15(13)3-2-10-18-17/h2-10,19-20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7213 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.64975	SlogP: 4.12732	Reactive groups: 0

Topological Properties
Globularity: 0.0697091	Sterimol/B1: 3.46729	Sterimol/B2: 3.82679	Sterimol/B3: 4.84942
Sterimol/B4: 4.95238	Sterimol/L: 15.6286

Surface and Volume Properties
Accessible surface: 510.019	Positive charged surface: 318.37	Negative charged surface: 188.772	Volume: 265.875
Hydrophobic surface: 424.957	Hydrophilic surface: 85.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.