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MMsINC code: MMs01258924

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C(NC(=O)NC1CCCCC1)CN1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C20H27N3O2/c24-19(22-20(25)21-18-9-5-2-6-10-18)15-23-13-11-17(12-14-23)16-7-3-1-4-8-16/h1,3-4,7-8,11,18H,2,5-6,9-10,12-15H2,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0569 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.67474	SlogP: 2.9342	Reactive groups: 0

Topological Properties
Globularity: 0.0405066	Sterimol/B1: 2.47206	Sterimol/B2: 3.29306	Sterimol/B3: 3.86019
Sterimol/B4: 5.88434	Sterimol/L: 20.9118

Surface and Volume Properties
Accessible surface: 644.044	Positive charged surface: 470.98	Negative charged surface: 173.064	Volume: 346
Hydrophobic surface: 538.205	Hydrophilic surface: 105.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01258925
ENAMINE-ZINC02626193