MMsINC Database Search


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MMsINC code: MMs03862958

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(CC([NH+]1CCCC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H21NO/c1-14(18-10-4-5-11-18)13-19-17-9-8-15-6-2-3-7-16(15)12-17/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5044 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -4.06623	SlogP: 2.2858	Reactive groups: 0

Topological Properties
Globularity: 0.104113	Sterimol/B1: 2.11235	Sterimol/B2: 2.50693	Sterimol/B3: 5.43958
Sterimol/B4: 5.93739	Sterimol/L: 15.6235

Surface and Volume Properties
Accessible surface: 521.781	Positive charged surface: 358.419	Negative charged surface: 152.846	Volume: 279.125
Hydrophobic surface: 487.67	Hydrophilic surface: 34.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03862957
PUBCHEM-ZINC06795503