MMsINC Database Search


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MMsINC code: MMs00132570

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1Nc2c(cccc2)C(=C1)CNc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1763 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.2895	SlogP: 3.44262	Reactive groups: 0

Topological Properties
Globularity: 0.0666556	Sterimol/B1: 3.46499	Sterimol/B2: 3.92635	Sterimol/B3: 4.62825
Sterimol/B4: 5.65488	Sterimol/L: 15.4144

Surface and Volume Properties
Accessible surface: 510.986	Positive charged surface: 291.784	Negative charged surface: 219.203	Volume: 265.875
Hydrophobic surface: 418.873	Hydrophilic surface: 92.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.