MMsINC Database Search


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MMsINC code: MMs01747061

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C(=O)C(Cc1ccc(cc1)C)c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C19H20N2O2/c1-3-23-19(22)15(12-14-10-8-13(2)9-11-14)18-20-16-6-4-5-7-17(16)21-18/h4-11,15H,3,12H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6635 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.58466	SlogP: 3.76069	Reactive groups: 0

Topological Properties
Globularity: 0.107918	Sterimol/B1: 2.40997	Sterimol/B2: 3.41677	Sterimol/B3: 4.81687
Sterimol/B4: 8.95867	Sterimol/L: 15.6828

Surface and Volume Properties
Accessible surface: 586.396	Positive charged surface: 370.468	Negative charged surface: 215.928	Volume: 310.375
Hydrophobic surface: 508.686	Hydrophilic surface: 77.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.