MMsINC Database Search


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MMsINC code: MMs02642990

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+](Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C18H23N3O2/c1-19(2)12-13-20(14-16-6-4-3-5-7-16)15-17-8-10-18(11-9-17)21(22)23/h3-11H,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7164 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.68796	SlogP: 2.2743	Reactive groups: 0

Topological Properties
Globularity: 0.192322	Sterimol/B1: 2.15753	Sterimol/B2: 3.21933	Sterimol/B3: 4.99858
Sterimol/B4: 10.1089	Sterimol/L: 15.034

Surface and Volume Properties
Accessible surface: 587.045	Positive charged surface: 377.116	Negative charged surface: 209.928	Volume: 326.75
Hydrophobic surface: 487.672	Hydrophilic surface: 99.373

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:

MMs02642989
PUBCHEM-ZINC00234500