MMsINC Database Search


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MMsINC code: MMs02644554

Type: Ionized
Formula: C₁₄H₂₃N₃O₂+2

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H21N3O2/c1-15-9-7-13(8-10-15)16(2)11-12-3-5-14(6-4-12)17(18)19/h3-6,13H,7-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9168 kcal/mol

Physical Properties
Molecular Weight: 265.357 g/mol	logS: -2.44805	SlogP: -0.447	Reactive groups: 0

Topological Properties
Globularity: 0.0608929	Sterimol/B1: 3.06319	Sterimol/B2: 3.102	Sterimol/B3: 3.34076
Sterimol/B4: 5.26171	Sterimol/L: 16.611

Surface and Volume Properties
Accessible surface: 509.307	Positive charged surface: 366.529	Negative charged surface: 142.778	Volume: 275.125
Hydrophobic surface: 353.819	Hydrophilic surface: 155.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02644553
PUBCHEM-ZINC00240347