MMsINC Database Search


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MMsINC code: MMs02818432

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

OC(C(=O)N(Cc1ccncc1)CC)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.616 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -3.82735	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.18937	Sterimol/B1: 2.52268	Sterimol/B2: 3.74158	Sterimol/B3: 4.06938
Sterimol/B4: 9.17507	Sterimol/L: 13.1127

Surface and Volume Properties
Accessible surface: 581.059	Positive charged surface: 387.184	Negative charged surface: 193.875	Volume: 348.625
Hydrophobic surface: 518.629	Hydrophilic surface: 62.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.