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MMsINC code: MMs00874750

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H24N2O4/c1-25-18-5-2-16(3-6-18)13-21(24)23-10-8-22(9-11-23)14-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.328 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.3066	SlogP: 2.57717	Reactive groups: 0

Topological Properties
Globularity: 0.0499923	Sterimol/B1: 2.90692	Sterimol/B2: 3.48097	Sterimol/B3: 4.55089
Sterimol/B4: 5.30459	Sterimol/L: 21.7848

Surface and Volume Properties
Accessible surface: 655.321	Positive charged surface: 490.165	Negative charged surface: 165.156	Volume: 354.875
Hydrophobic surface: 557.183	Hydrophilic surface: 98.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00874751
CHEMDIV-ZINC02376247