MMsINC Database Search


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MMsINC code: MMs02521270

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1n(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H23N3O2/c1-19-9-5-6-16(19)14-20-10-12-21(13-11-20)18(22)15-23-17-7-3-2-4-8-17/h2-9H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2132 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -1.78223	SlogP: 0.9568	Reactive groups: 0

Topological Properties
Globularity: 0.0348574	Sterimol/B1: 2.53133	Sterimol/B2: 4.19886	Sterimol/B3: 4.35648
Sterimol/B4: 6.00841	Sterimol/L: 18.1786

Surface and Volume Properties
Accessible surface: 602.497	Positive charged surface: 420.902	Negative charged surface: 181.595	Volume: 326
Hydrophobic surface: 515.735	Hydrophilic surface: 86.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02521269
NIH-ZINC00350327