MMsINC Database Search


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MMsINC code: MMs02011259

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H23N3O3/c1-13-16(14-5-3-4-6-15(14)20(13)2)17(22)18(23)19-7-8-21-9-11-24-12-10-21/h3-6H,7-12H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0652 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -2.52464	SlogP: 0.05992	Reactive groups: 0

Topological Properties
Globularity: 0.113611	Sterimol/B1: 2.29796	Sterimol/B2: 3.83936	Sterimol/B3: 4.26289
Sterimol/B4: 8.30072	Sterimol/L: 14.0613

Surface and Volume Properties
Accessible surface: 556.323	Positive charged surface: 419.778	Negative charged surface: 131.877	Volume: 326.125
Hydrophobic surface: 460.676	Hydrophilic surface: 95.647

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

search links for this molecule:

Parent related molecule:

MMs02011258
IFLAB-ZINC04062501