MMsINC Database Search


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MMsINC code: MMs01734288

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(CC)c1ccc(cc1)-c1cc-2n(c1)CCn1c-2ccc1C

InChI:

InChI=1/C19H20N2O/c1-3-22-17-7-5-15(6-8-17)16-12-19-18-9-4-14(2)21(18)11-10-20(19)13-16/h4-9,12-13H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4071 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.68952	SlogP: 4.87712	Reactive groups: 0

Topological Properties
Globularity: 0.00980174	Sterimol/B1: 2.83019	Sterimol/B2: 2.97891	Sterimol/B3: 4.41986
Sterimol/B4: 4.47302	Sterimol/L: 19.312

Surface and Volume Properties
Accessible surface: 568.492	Positive charged surface: 358.175	Negative charged surface: 210.317	Volume: 304.125
Hydrophobic surface: 514.637	Hydrophilic surface: 53.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.