MMsINC Database Search


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MMsINC code: MMs00283314

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O(C(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C(C)C)C

InChI:

InChI=1/C17H23N3O3/c1-10(2)15(17(22)23-3)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,8,18H2,1-3H3,(H,20,21)/p+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9774 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.68827	SlogP: 0.63467	Reactive groups: 0

Topological Properties
Globularity: 0.102697	Sterimol/B1: 2.42838	Sterimol/B2: 3.68093	Sterimol/B3: 5.70921
Sterimol/B4: 5.97534	Sterimol/L: 15.6266

Surface and Volume Properties
Accessible surface: 591.78	Positive charged surface: 407.227	Negative charged surface: 179.61	Volume: 319.875
Hydrophobic surface: 400.187	Hydrophilic surface: 191.593

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

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:

MMs00283313
ASINEX-ZINC03010490