MMsINC Database Search


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MMsINC code: MMs01050503

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-14(15-7-3-2-4-8-15)20-18(22)13-21-17-10-6-5-9-16(17)11-12-19(21)23/h2-10,14H,11-13H2,1H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1202 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.81445	SlogP: 2.93867	Reactive groups: 0

Topological Properties
Globularity: 0.0886313	Sterimol/B1: 2.33443	Sterimol/B2: 3.47721	Sterimol/B3: 5.18114
Sterimol/B4: 6.53084	Sterimol/L: 16.251

Surface and Volume Properties
Accessible surface: 572.058	Positive charged surface: 339.386	Negative charged surface: 232.672	Volume: 305.125
Hydrophobic surface: 483.572	Hydrophilic surface: 88.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.