MMsINC Database Search


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MMsINC code: MMs02350432

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

OC(=O)C(N(Cc1ccccc1)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O2/c1-21(13-14-7-3-2-4-8-14)18(19(22)23)11-15-12-20-17-10-6-5-9-16(15)17/h2-10,12,18,20H,11,13H2,1H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7622 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.37144	SlogP: 3.56197	Reactive groups: 0

Topological Properties
Globularity: 0.0579162	Sterimol/B1: 2.42592	Sterimol/B2: 3.83151	Sterimol/B3: 4.26863
Sterimol/B4: 5.54631	Sterimol/L: 16.8272

Surface and Volume Properties
Accessible surface: 547.974	Positive charged surface: 341.035	Negative charged surface: 203.336	Volume: 307.5
Hydrophobic surface: 439.253	Hydrophilic surface: 108.721

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.