MMsINC Database Search


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MMsINC code: MMs00766754

Type: Ionized
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)NC1CC[NH+](CC1)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4528 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.0037	SlogP: 2.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0846464	Sterimol/B1: 2.05707	Sterimol/B2: 4.43016	Sterimol/B3: 4.68287
Sterimol/B4: 8.70447	Sterimol/L: 18.3184

Surface and Volume Properties
Accessible surface: 674.33	Positive charged surface: 474.769	Negative charged surface: 199.56	Volume: 371.25
Hydrophobic surface: 580.283	Hydrophilic surface: 94.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00766753
CHEMBRIDGE-ZINC04258257