MMsINC Database Search


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MMsINC code: MMs02190816

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O1C\C(=C\c2ccc(N(C)C)cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C18H17NO2/c1-19(2)15-9-7-13(8-10-15)11-14-12-21-17-6-4-3-5-16(17)18(14)20/h3-11H,12H2,1-2H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.211 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.09973	SlogP: 3.4113	Reactive groups: 1

Topological Properties
Globularity: 0.0557187	Sterimol/B1: 2.38865	Sterimol/B2: 2.93988	Sterimol/B3: 4.25342
Sterimol/B4: 6.5896	Sterimol/L: 15.7806

Surface and Volume Properties
Accessible surface: 521.728	Positive charged surface: 365.843	Negative charged surface: 155.885	Volume: 277.375
Hydrophobic surface: 483.948	Hydrophilic surface: 37.78

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.