MMsINC Database Search


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MMsINC code: MMs00438236

Type: Ionized
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C[NH+]1CCCC1

InChI:

InChI=1/C14H21N3O/c1-16(2)13-7-5-12(6-8-13)15-14(18)11-17-9-3-4-10-17/h5-8H,3-4,9-11H2,1-2H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0116 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -1.94026	SlogP: 0.3698	Reactive groups: 0

Topological Properties
Globularity: 0.038029	Sterimol/B1: 2.22329	Sterimol/B2: 3.02281	Sterimol/B3: 3.78578
Sterimol/B4: 5.69863	Sterimol/L: 17.2428

Surface and Volume Properties
Accessible surface: 522.749	Positive charged surface: 424.919	Negative charged surface: 97.8305	Volume: 264.875
Hydrophobic surface: 458.614	Hydrophilic surface: 64.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00438235
ASINEX-ZINC05022681