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MMsINC code: MMs00733124

Type: Ionized
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(C(=O)c1cc(NC(=O)CN2CC[NH+](CC2)Cc2ccccc2)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.634 kcal/mol

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

Topological Properties
Globularity: 0.0898323	Sterimol/B1: 2.28422	Sterimol/B2: 3.65096	Sterimol/B3: 6.68099
Sterimol/B4: 7.20367	Sterimol/L: 19.3976

Surface and Volume Properties
Accessible surface: 681.594	Positive charged surface: 484.244	Negative charged surface: 197.35	Volume: 372.875
Hydrophobic surface: 579.383	Hydrophilic surface: 102.211

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:

MMs00733123
CHEMBRIDGE-ZINC02879733