MMsINC Database Search


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MMsINC code: MMs00398258

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(NCC[NH+](C)C)C

InChI:

InChI=1/C17H23N3O/c1-13(18-11-12-20(2)3)17(21)19-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13,18H,11-12H2,1-3H3,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9631 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.4325	SlogP: 0.9009	Reactive groups: 0

Topological Properties
Globularity: 0.0490208	Sterimol/B1: 2.40099	Sterimol/B2: 3.40886	Sterimol/B3: 5.65637
Sterimol/B4: 6.64035	Sterimol/L: 18.141

Surface and Volume Properties
Accessible surface: 580.215	Positive charged surface: 409.615	Negative charged surface: 159.666	Volume: 308.625
Hydrophobic surface: 463.121	Hydrophilic surface: 117.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00398257
ASINEX-ZINC04897797