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MMsINC code: MMs01900415

Type: Ionized
Formula: C₂₁H₂₃N₂O₃+

SMILES:

O=C1c2c(cccc2NC(=O)CC[NH+](CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-3-23(4-2)13-12-18(24)22-17-11-7-10-16-19(17)21(26)15-9-6-5-8-14(15)20(16)25/h5-11H,3-4,12-13H2,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0642 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -4.49693	SlogP: 1.7153	Reactive groups: 0

Topological Properties
Globularity: 0.0424746	Sterimol/B1: 2.42776	Sterimol/B2: 3.43644	Sterimol/B3: 5.04002
Sterimol/B4: 8.73263	Sterimol/L: 17.1218

Surface and Volume Properties
Accessible surface: 624.56	Positive charged surface: 402.375	Negative charged surface: 222.185	Volume: 349.25
Hydrophobic surface: 475.637	Hydrophilic surface: 148.923

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

search links for this molecule:

Parent related molecule:

MMs01900414
IBS-ZINC04837372