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MMsINC code: MMs02615899

Type: Neutral
Formula: C₂₀H₃₃N₃O₃

SMILES:

O(C)c1cccc(OC)c1CN1CCC(N(CCC)C(=O)NCC)CC1

InChI:

InChI=1/C20H33N3O3/c1-5-12-23(20(24)21-6-2)16-10-13-22(14-11-16)15-17-18(25-3)8-7-9-19(17)26-4/h7-9,16H,5-6,10-15H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8378 kcal/mol

Physical Properties
Molecular Weight: 363.502 g/mol	logS: -2.67346	SlogP: 3.3761	Reactive groups: 0

Topological Properties
Globularity: 0.126601	Sterimol/B1: 2.91184	Sterimol/B2: 4.10397	Sterimol/B3: 4.7139
Sterimol/B4: 8.63019	Sterimol/L: 15.3067

Surface and Volume Properties
Accessible surface: 681.48	Positive charged surface: 556.419	Negative charged surface: 125.061	Volume: 379.25
Hydrophobic surface: 607.666	Hydrophilic surface: 73.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02615900
PEAKDALE-ZINC04240822