MMsINC Database Search


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MMsINC code: MMs00968814

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2/c1-14-7-9-17(10-8-14)20-18(22)13-21-12-16(11-19(21)23)15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0012 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.86216	SlogP: 2.94962	Reactive groups: 0

Topological Properties
Globularity: 0.0641315	Sterimol/B1: 3.08583	Sterimol/B2: 3.80592	Sterimol/B3: 3.93411
Sterimol/B4: 6.72581	Sterimol/L: 17.5275

Surface and Volume Properties
Accessible surface: 585.154	Positive charged surface: 361.487	Negative charged surface: 223.666	Volume: 308.875
Hydrophobic surface: 503.931	Hydrophilic surface: 81.223

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.