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MMsINC code: MMs00842438

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H22N2O2/c1-15-7-8-17(13-16(15)2)21-14-19(18-5-3-4-6-20(18)23-21)22(25)24-9-11-26-12-10-24/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.534 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.64806	SlogP: 3.99104	Reactive groups: 0

Topological Properties
Globularity: 0.0538959	Sterimol/B1: 2.87801	Sterimol/B2: 3.65181	Sterimol/B3: 4.00528
Sterimol/B4: 9.13771	Sterimol/L: 15.5945

Surface and Volume Properties
Accessible surface: 607.372	Positive charged surface: 389.395	Negative charged surface: 208.391	Volume: 343.375
Hydrophobic surface: 547.847	Hydrophilic surface: 59.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.