MMsINC Database Search


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MMsINC code: MMs01050480

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C19H20N2O2/c1-13-6-5-8-16(14(13)2)20-18(22)12-21-17-9-4-3-7-15(17)10-11-19(21)23/h3-9H,10-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7725 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.17759	SlogP: 3.22131	Reactive groups: 0

Topological Properties
Globularity: 0.108306	Sterimol/B1: 3.12921	Sterimol/B2: 4.70312	Sterimol/B3: 4.75884
Sterimol/B4: 5.03678	Sterimol/L: 15.0654

Surface and Volume Properties
Accessible surface: 557.25	Positive charged surface: 338.747	Negative charged surface: 218.503	Volume: 306.125
Hydrophobic surface: 492.518	Hydrophilic surface: 64.732

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.