MMsINC Database Search


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MMsINC code: MMs00839931

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4979 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.62073	SlogP: 3.51567	Reactive groups: 0

Topological Properties
Globularity: 0.171099	Sterimol/B1: 3.7742	Sterimol/B2: 4.21343	Sterimol/B3: 5.49892
Sterimol/B4: 7.41351	Sterimol/L: 14.6964

Surface and Volume Properties
Accessible surface: 549.915	Positive charged surface: 402.556	Negative charged surface: 142.645	Volume: 308.375
Hydrophobic surface: 512.861	Hydrophilic surface: 37.054

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

MMs00839932
CHEMDIV-ZINC00208045