MMsINC Database Search


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MMsINC code: MMs02816267

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1cc2c([nH]cc2\C=C(/C)\c2ccncc2)cc1

InChI:

InChI=1/C17H16N2O/c1-12(13-5-7-18-8-6-13)9-14-11-19-17-4-3-15(20-2)10-16(14)17/h3-11,19H,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7957 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.35815	SlogP: 4.132	Reactive groups: 0

Topological Properties
Globularity: 0.063086	Sterimol/B1: 2.18277	Sterimol/B2: 3.0436	Sterimol/B3: 4.09485
Sterimol/B4: 7.12757	Sterimol/L: 14.8398

Surface and Volume Properties
Accessible surface: 508.702	Positive charged surface: 352.207	Negative charged surface: 150.561	Volume: 268.125
Hydrophobic surface: 446.893	Hydrophilic surface: 61.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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.