MMsINC Database Search


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MMsINC code: MMs01067524

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc(cc1)CCNC(=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3457 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.87631	SlogP: 3.51787	Reactive groups: 0

Topological Properties
Globularity: 0.0293468	Sterimol/B1: 3.62153	Sterimol/B2: 3.62173	Sterimol/B3: 3.90331
Sterimol/B4: 4.39674	Sterimol/L: 19.5197

Surface and Volume Properties
Accessible surface: 561.927	Positive charged surface: 312.197	Negative charged surface: 238.66	Volume: 291.375
Hydrophobic surface: 468.578	Hydrophilic surface: 93.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.