MMsINC Database Search


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MMsINC code: MMs00302142

Type: Ionized
Formula: C₂₀H₂₂N₃O₃+

SMILES:

O=C1N(CCC(=O)N2CC[NH+](CC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H21N3O3/c1-21-10-12-22(13-11-21)17(24)8-9-23-19(25)15-6-2-4-14-5-3-7-16(18(14)15)20(23)26/h2-7H,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0104 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -3.78345	SlogP: 0.1828	Reactive groups: 0

Topological Properties
Globularity: 0.0681054	Sterimol/B1: 2.83156	Sterimol/B2: 3.69603	Sterimol/B3: 4.90323
Sterimol/B4: 6.17579	Sterimol/L: 17.7237

Surface and Volume Properties
Accessible surface: 604.506	Positive charged surface: 421.163	Negative charged surface: 172.535	Volume: 339.625
Hydrophobic surface: 463.075	Hydrophilic surface: 141.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00302141
ASINEX-ZINC04078892