MMsINC Database Search


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MMsINC code: MMs01941578

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1cc2c([nH]c(C(=O)NC(C)c3ccccc3)c2C)cc1

InChI:

InChI=1/C19H20N2O2/c1-12-16-11-15(23-3)9-10-17(16)21-18(12)19(22)20-13(2)14-7-5-4-6-8-14/h4-11,13,21H,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8631 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.27979	SlogP: 4.07142	Reactive groups: 0

Topological Properties
Globularity: 0.0380994	Sterimol/B1: 1.97787	Sterimol/B2: 2.82862	Sterimol/B3: 4.3696
Sterimol/B4: 7.87075	Sterimol/L: 18.2042

Surface and Volume Properties
Accessible surface: 579.518	Positive charged surface: 361.256	Negative charged surface: 212.861	Volume: 309.375
Hydrophobic surface: 501.996	Hydrophilic surface: 77.522

Pharmacophoric Properties
Hydrogen bond donors: 2	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.