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MMsINC code: MMs01701405

Type: Neutral
Formula: C₂₀H₂₇N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C20H28N2O3/c23-18(15-20(16-19(24)25)9-5-2-6-10-20)22-13-11-21(12-14-22)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0903 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.22367	SlogP: 1.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0628087	Sterimol/B1: 3.82316	Sterimol/B2: 3.85888	Sterimol/B3: 4.2883
Sterimol/B4: 5.04891	Sterimol/L: 18.1281

Surface and Volume Properties
Accessible surface: 601.981	Positive charged surface: 416.128	Negative charged surface: 185.854	Volume: 347.375
Hydrophobic surface: 492.738	Hydrophilic surface: 109.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01701406
ENAMINE-ZINC06831716