MMsINC Database Search


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MMsINC code: MMs00101146

Type: Ionized
Formula: C₁₅H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ncccc1)CC(C)C

InChI:

InChI=1/C15H23N3O/c1-13(2)11-15(19)18-9-7-17(8-10-18)12-14-5-3-4-6-16-14/h3-6,13H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3785 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -1.58171	SlogP: 0.6212	Reactive groups: 0

Topological Properties
Globularity: 0.0765815	Sterimol/B1: 2.58565	Sterimol/B2: 3.37164	Sterimol/B3: 4.54237
Sterimol/B4: 4.89894	Sterimol/L: 16.66

Surface and Volume Properties
Accessible surface: 538.12	Positive charged surface: 421.325	Negative charged surface: 116.795	Volume: 282.125
Hydrophobic surface: 452.456	Hydrophilic surface: 85.664

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:

MMs00101145
ASINEX-ZINC00258131