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MMsINC code: MMs00753057

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C(=O)N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H26N2O3/c22-21(25)18-10-12-23(13-11-18)14-19(24)15-26-20-8-6-17(7-9-20)16-4-2-1-3-5-16/h1-9,18-19,24H,10-15H2,(H2,22,25)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0236 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -4.12002	SlogP: 0.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0283267	Sterimol/B1: 3.27428	Sterimol/B2: 3.45052	Sterimol/B3: 3.72537
Sterimol/B4: 3.97837	Sterimol/L: 22.7813

Surface and Volume Properties
Accessible surface: 670.524	Positive charged surface: 460.944	Negative charged surface: 205.317	Volume: 363.5
Hydrophobic surface: 518.268	Hydrophilic surface: 152.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00753056
CHEMBRIDGE-ZINC03402039