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MMsINC code: MMs02325713

Type: Ionized
Formula: C₂₁H₂₄N₃O₄+

SMILES:

Oc1cc(Nc2cc(ccc2)C(=O)NCC[NH2+]CCO)c2c(cccc2)c1O

InChI:

InChI=1/C21H23N3O4/c25-11-10-22-8-9-23-21(28)14-4-3-5-15(12-14)24-18-13-19(26)20(27)17-7-2-1-6-16(17)18/h1-7,12-13,22,24-27H,8-11H2,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4302 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -3.84532	SlogP: 1.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0691065	Sterimol/B1: 2.34633	Sterimol/B2: 5.10684	Sterimol/B3: 6.7077
Sterimol/B4: 6.90483	Sterimol/L: 19.569

Surface and Volume Properties
Accessible surface: 683.623	Positive charged surface: 459.628	Negative charged surface: 212.948	Volume: 368.375
Hydrophobic surface: 477.097	Hydrophilic surface: 206.526

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02325712
NCID-ZINC01694535