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MMsINC code: MMs01907471

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)Cc1ccccc1OC

InChI:

InChI=1/C21H24N2O4/c1-25-18-5-3-2-4-17(18)13-21(24)23-10-8-22(9-11-23)14-16-6-7-19-20(12-16)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)=114.221 kcal/mol

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

Topological Properties
Globularity: 0.0858255	Sterimol/B1: 2.33941	Sterimol/B2: 3.70864	Sterimol/B3: 5.36567
Sterimol/B4: 7.19935	Sterimol/L: 19.6942

Surface and Volume Properties
Accessible surface: 652.186	Positive charged surface: 486.155	Negative charged surface: 166.031	Volume: 356.25
Hydrophobic surface: 563.566	Hydrophilic surface: 88.62

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

MMs01907472
IBS-ZINC04909224