MMsINC Database Search


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MMsINC code: MMs01177662

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

o1cccc1CN(C(=O)Cc1c2c([nH]c1)cccc2)CC(C)C

InChI:

InChI=1/C19H22N2O2/c1-14(2)12-21(13-16-6-5-9-23-16)19(22)10-15-11-20-18-8-4-3-7-17(15)18/h3-9,11,14,20H,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3885 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.02661	SlogP: 4.25457	Reactive groups: 0

Topological Properties
Globularity: 0.118175	Sterimol/B1: 2.23565	Sterimol/B2: 2.40847	Sterimol/B3: 5.14701
Sterimol/B4: 9.40637	Sterimol/L: 14.1651

Surface and Volume Properties
Accessible surface: 570.184	Positive charged surface: 339.103	Negative charged surface: 227.967	Volume: 318.375
Hydrophobic surface: 458.792	Hydrophilic surface: 111.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.