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MMsINC code: MMs01559494

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCCCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-4-5-12-23-14-20-18-8-6-7-9-19(18)21(25)24(22(20)26)17-11-10-15(2)16(3)13-17/h6-11,13-14,23H,4-5,12H2,1-3H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.267 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.79973	SlogP: 4.22104	Reactive groups: 0

Topological Properties
Globularity: 0.0742251	Sterimol/B1: 1.969	Sterimol/B2: 4.08179	Sterimol/B3: 4.15778
Sterimol/B4: 11.8433	Sterimol/L: 16.1225

Surface and Volume Properties
Accessible surface: 653.308	Positive charged surface: 410.84	Negative charged surface: 242.468	Volume: 355.625
Hydrophobic surface: 571.666	Hydrophilic surface: 81.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01559495
ENAMINE-ZINC04864883