MMsINC Database Search


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MMsINC code: MMs03074671

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1cccc1C(=O)NC(CCc1c2c(n(c1)CC)cccc2)C

InChI:

InChI=1/C19H22N2O2/c1-3-21-13-15(16-7-4-5-8-17(16)21)11-10-14(2)20-19(22)18-9-6-12-23-18/h4-9,12-14H,3,10-11H2,1-2H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.441 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.15205	SlogP: 4.27167	Reactive groups: 0

Topological Properties
Globularity: 0.0612816	Sterimol/B1: 2.32413	Sterimol/B2: 2.99221	Sterimol/B3: 4.21813
Sterimol/B4: 8.212	Sterimol/L: 16.6526

Surface and Volume Properties
Accessible surface: 602.678	Positive charged surface: 363.132	Negative charged surface: 235.022	Volume: 320.75
Hydrophobic surface: 502.633	Hydrophilic surface: 100.045

Pharmacophoric Properties
Hydrogen bond donors: 1	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.