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MMsINC code: MMs03026524

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)NC(Cc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O3/c1-25-19-9-7-18(8-10-19)20(15-17-5-3-2-4-6-17)22-21(24)16-23-11-13-26-14-12-23/h2-10,20H,11-16H2,1H3,(H,22,24)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6735 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -3.57574	SlogP: 1.10577	Reactive groups: 0

Topological Properties
Globularity: 0.107726	Sterimol/B1: 2.97401	Sterimol/B2: 3.88597	Sterimol/B3: 4.46176
Sterimol/B4: 8.20567	Sterimol/L: 17.4378

Surface and Volume Properties
Accessible surface: 655.727	Positive charged surface: 492.791	Negative charged surface: 162.936	Volume: 367.875
Hydrophobic surface: 590.717	Hydrophilic surface: 65.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03026523
PUBCHEM-ZINC03628046