MMsINC Database Search


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MMsINC code: MMs01129333

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1c2cc(n(c2cc1)CCCC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-3-4-11-21-16-10-12-23-18(16)13-17(21)19(22)20-14(2)15-8-6-5-7-9-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.271 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.5746	SlogP: 4.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0583743	Sterimol/B1: 2.35345	Sterimol/B2: 3.20145	Sterimol/B3: 3.86066
Sterimol/B4: 9.46356	Sterimol/L: 15.9918

Surface and Volume Properties
Accessible surface: 590.427	Positive charged surface: 352.488	Negative charged surface: 237.939	Volume: 320.625
Hydrophobic surface: 508.824	Hydrophilic surface: 81.603

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.