MMsINC Database Search


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MMsINC code: MMs01966289

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(=O)c1ccc(cc1)CNCc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO2/c21-19(22)16-10-8-14(9-11-16)12-20-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11,20H,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3698 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.74056	SlogP: 4.3606	Reactive groups: 0

Topological Properties
Globularity: 0.0989717	Sterimol/B1: 2.46509	Sterimol/B2: 3.42068	Sterimol/B3: 4.07977
Sterimol/B4: 7.29444	Sterimol/L: 15.411

Surface and Volume Properties
Accessible surface: 554.177	Positive charged surface: 309.304	Negative charged surface: 234.658	Volume: 292.125
Hydrophobic surface: 435.527	Hydrophilic surface: 118.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.