MMsINC Database Search


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MMsINC code: MMs02648761

Type: Ionized
Formula: C₁₉H₂₂N₃O₃+

SMILES:

O=C(C)c1ccc(N2CC[NH+](CC2)Cc2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C19H21N3O3/c1-15(23)16-6-8-18(9-7-16)21-12-10-20(11-13-21)14-17-4-2-3-5-19(17)22(24)25/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.177 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.20503	SlogP: 1.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0507717	Sterimol/B1: 3.29939	Sterimol/B2: 3.93349	Sterimol/B3: 4.37112
Sterimol/B4: 4.52006	Sterimol/L: 18.8756

Surface and Volume Properties
Accessible surface: 590.015	Positive charged surface: 361.648	Negative charged surface: 228.368	Volume: 333
Hydrophobic surface: 463.747	Hydrophilic surface: 126.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02648760
PUBCHEM-ZINC00272723