MMsINC Database Search


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MMsINC code: MMs02286432

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O=C1CCC(N(C(=O)c2ccccc2)CCOC)c2c1[nH]c1c2cccc1

InChI:

InChI=1/C22H22N2O3/c1-27-14-13-24(22(26)15-7-3-2-4-8-15)18-11-12-19(25)21-20(18)16-9-5-6-10-17(16)23-21/h2-10,18,23H,11-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=272.024 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.31582	SlogP: 4.0698	Reactive groups: 0

Topological Properties
Globularity: 0.286153	Sterimol/B1: 4.33804	Sterimol/B2: 4.53602	Sterimol/B3: 5.05357
Sterimol/B4: 6.02105	Sterimol/L: 13.9995

Surface and Volume Properties
Accessible surface: 554.206	Positive charged surface: 375.356	Negative charged surface: 175.007	Volume: 343.875
Hydrophobic surface: 474.28	Hydrophilic surface: 79.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.