MMsINC Database Search


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MMsINC code: MMs01925660

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C17H23N3O2/c1-3-19-6-8-20(9-7-19)12-17(21)15-11-18-16-10-13(22-2)4-5-14(15)16/h4-5,10-11,18H,3,6-9,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7782 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.27751	SlogP: 0.5796	Reactive groups: 0

Topological Properties
Globularity: 0.030725	Sterimol/B1: 2.31721	Sterimol/B2: 2.5414	Sterimol/B3: 4.44461
Sterimol/B4: 6.09807	Sterimol/L: 19.4216

Surface and Volume Properties
Accessible surface: 577.41	Positive charged surface: 442.199	Negative charged surface: 129.729	Volume: 308.25
Hydrophobic surface: 447.753	Hydrophilic surface: 129.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01925659
IBS-ZINC05157843