MMsINC Database Search


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MMsINC code: MMs02302824

Type: Ionized
Formula: C₁₇H₃₀NO+

SMILES:

Oc1ccc(cc1C[NH+](C)C)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C17H29NO/c1-16(2,3)12-17(4,5)14-8-9-15(19)13(10-14)11-18(6)7/h8-10,19H,11-12H2,1-7H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.766 kcal/mol

Physical Properties
Molecular Weight: 264.433 g/mol	logS: -4.95045	SlogP: 3.0169	Reactive groups: 0

Topological Properties
Globularity: 0.0854416	Sterimol/B1: 2.15904	Sterimol/B2: 3.49519	Sterimol/B3: 5.04934
Sterimol/B4: 5.26579	Sterimol/L: 15.9893

Surface and Volume Properties
Accessible surface: 542.306	Positive charged surface: 429.27	Negative charged surface: 113.036	Volume: 306.875
Hydrophobic surface: 389.634	Hydrophilic surface: 152.672

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

search links for this molecule:

Parent related molecule:

MMs02302823
NCID-ZINC01666669