MMsINC Database Search


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MMsINC code: MMs00336209

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)C[NH2+]C1CCCC1

InChI:

InChI=1/C17H25N3O/c21-17(13-18-14-5-1-2-6-14)19-15-7-9-16(10-8-15)20-11-3-4-12-20/h7-10,14,18H,1-6,11-13H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0063 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.76523	SlogP: 1.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0272743	Sterimol/B1: 2.88749	Sterimol/B2: 3.05804	Sterimol/B3: 3.8953
Sterimol/B4: 4.8733	Sterimol/L: 18.8729

Surface and Volume Properties
Accessible surface: 579.547	Positive charged surface: 440.971	Negative charged surface: 138.576	Volume: 306.875
Hydrophobic surface: 505.653	Hydrophilic surface: 73.894

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:

MMs00336208
ASINEX-ZINC04441010