MMsINC Database Search


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MMsINC code: MMs03846892

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=Cc1c2cc(ccc2[nH]c1)-c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2875 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.03468	SlogP: 3.7134	Reactive groups: 1

Topological Properties
Globularity: 0.00553793	Sterimol/B1: 2.51328	Sterimol/B2: 2.51488	Sterimol/B3: 3.79182
Sterimol/B4: 5.72474	Sterimol/L: 15.9533

Surface and Volume Properties
Accessible surface: 504.261	Positive charged surface: 309.062	Negative charged surface: 179.565	Volume: 269.625
Hydrophobic surface: 389.942	Hydrophilic surface: 114.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.