MMsINC Database Search


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MMsINC code: MMs00405378

Type: Ionized
Formula: C₁₃H₂₀N₃O+

SMILES:

O=C(NC1CC[NH2+]CC1)Nc1ccc(cc1)C

InChI:

InChI=1/C13H19N3O/c1-10-2-4-11(5-3-10)15-13(17)16-12-6-8-14-9-7-12/h2-5,12,14H,6-9H2,1H3,(H2,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.48246 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -2.19704	SlogP: 0.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0345454	Sterimol/B1: 3.11865	Sterimol/B2: 3.1684	Sterimol/B3: 3.3421
Sterimol/B4: 4.33722	Sterimol/L: 16.2685

Surface and Volume Properties
Accessible surface: 493.322	Positive charged surface: 373.97	Negative charged surface: 119.352	Volume: 243.875
Hydrophobic surface: 377.892	Hydrophilic surface: 115.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00405377
ASINEX-ZINC04935140