MMsINC Database Search


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MMsINC code: MMs00853202

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2224 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.10146	SlogP: 3.31822	Reactive groups: 0

Topological Properties
Globularity: 0.031142	Sterimol/B1: 3.60576	Sterimol/B2: 3.64248	Sterimol/B3: 3.81618
Sterimol/B4: 4.96059	Sterimol/L: 19.2744

Surface and Volume Properties
Accessible surface: 592.68	Positive charged surface: 365.762	Negative charged surface: 226.917	Volume: 308.25
Hydrophobic surface: 507.885	Hydrophilic surface: 84.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.