MMsINC Database Search


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MMsINC code: MMs02360496

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C1c2c(CC1Cc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C18H19NO/c1-19(2)16-9-7-13(8-10-16)11-15-12-14-5-3-4-6-17(14)18(15)20/h3-10,15H,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5346 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.38692	SlogP: 3.35024	Reactive groups: 0

Topological Properties
Globularity: 0.0352806	Sterimol/B1: 2.53656	Sterimol/B2: 3.04762	Sterimol/B3: 3.3976
Sterimol/B4: 6.06385	Sterimol/L: 16.5218

Surface and Volume Properties
Accessible surface: 517.604	Positive charged surface: 360.733	Negative charged surface: 156.871	Volume: 278.5
Hydrophobic surface: 494.089	Hydrophilic surface: 23.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.