MMsINC Database Search


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MMsINC code: MMs00920303

Type: Ionized
Formula: C₂₁H₂₂N₃O₃+

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H21N3O3/c25-19-9-5-4-8-17(19)20-14-18(22-27-20)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,25H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0877 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -4.04776	SlogP: 1.8545	Reactive groups: 0

Topological Properties
Globularity: 0.0353183	Sterimol/B1: 3.12894	Sterimol/B2: 3.85054	Sterimol/B3: 3.97642
Sterimol/B4: 4.06543	Sterimol/L: 21.4054

Surface and Volume Properties
Accessible surface: 648.072	Positive charged surface: 405.151	Negative charged surface: 242.921	Volume: 356.625
Hydrophobic surface: 536.411	Hydrophilic surface: 111.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00920302
CHEMDIV-ZINC03908549