MMsINC Database Search


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MMsINC code: MMs00918672

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1c2c(N(c3c1cccc3)CC(=O)NC(CC)C)cccc2

InChI:

InChI=1/C19H20N2O2/c1-3-13(2)20-18(22)12-21-16-10-6-4-8-14(16)19(23)15-9-5-7-11-17(15)21/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2116 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.59222	SlogP: 3.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0554287	Sterimol/B1: 3.10864	Sterimol/B2: 3.43696	Sterimol/B3: 4.74823
Sterimol/B4: 7.46202	Sterimol/L: 14.0884

Surface and Volume Properties
Accessible surface: 550.787	Positive charged surface: 337.942	Negative charged surface: 212.845	Volume: 306.75
Hydrophobic surface: 439.127	Hydrophilic surface: 111.66

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.