MMsINC Database Search


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MMsINC code: MMs02129430

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O=C/1c2c(C\C\1=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C18H17NO/c1-19(2)16-9-7-13(8-10-16)11-15-12-14-5-3-4-6-17(14)18(15)20/h3-11H,12H2,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.787 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.08438	SlogP: 3.57497	Reactive groups: 1

Topological Properties
Globularity: 0.034167	Sterimol/B1: 2.51247	Sterimol/B2: 2.52774	Sterimol/B3: 3.85272
Sterimol/B4: 6.32385	Sterimol/L: 16.4967

Surface and Volume Properties
Accessible surface: 516.916	Positive charged surface: 357.535	Negative charged surface: 159.381	Volume: 273.75
Hydrophobic surface: 493.84	Hydrophilic surface: 23.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.