MMsINC Database Search


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MMsINC code: MMs02853077

Type: Ionized
Formula: C₂₀H₂₇N₂O₃+

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C(OCC[NH+](CC)CC)=O)C

InChI:

InChI=1/C20H26N2O3/c1-4-22(5-2)11-12-25-20(24)14-9-10-17-16(13-14)15-7-6-8-18(23)19(15)21(17)3/h9-10,13H,4-8,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4638 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -3.20383	SlogP: 2.13797	Reactive groups: 0

Topological Properties
Globularity: 0.0733711	Sterimol/B1: 2.29136	Sterimol/B2: 3.83809	Sterimol/B3: 5.70892
Sterimol/B4: 6.44106	Sterimol/L: 16.8289

Surface and Volume Properties
Accessible surface: 622.265	Positive charged surface: 451.353	Negative charged surface: 164.94	Volume: 352.25
Hydrophobic surface: 488.973	Hydrophilic surface: 133.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02853076
PUBCHEM-ZINC02017259