MMsINC Database Search


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MMsINC code: MMs02318515

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2CC(=O)N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5496 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.01405	SlogP: 3.30079	Reactive groups: 0

Topological Properties
Globularity: 0.109537	Sterimol/B1: 3.283	Sterimol/B2: 3.35678	Sterimol/B3: 3.92092
Sterimol/B4: 8.92843	Sterimol/L: 13.2746

Surface and Volume Properties
Accessible surface: 557.121	Positive charged surface: 361.613	Negative charged surface: 191.647	Volume: 309
Hydrophobic surface: 435.799	Hydrophilic surface: 121.322

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.