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MMsINC code: MMs01869988

Type: Ionized
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H25N3O3/c1-27-21(26)18-9-5-6-10-19(18)22-20(25)16-24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.232 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.65683	SlogP: 1.0788	Reactive groups: 0

Topological Properties
Globularity: 0.141262	Sterimol/B1: 2.18657	Sterimol/B2: 2.42425	Sterimol/B3: 6.90413
Sterimol/B4: 7.70924	Sterimol/L: 16.6856

Surface and Volume Properties
Accessible surface: 674.693	Positive charged surface: 483.993	Negative charged surface: 190.701	Volume: 370.375
Hydrophobic surface: 590.951	Hydrophilic surface: 83.742

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:

MMs01869987
IBS-ZINC02707792