MMsINC Database Search


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MMsINC code: MMs02162488

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

OC(CCc1ccccc1)(CC[NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H29NO/c24-22(21-12-6-2-7-13-21,15-14-20-10-4-1-5-11-20)16-19-23-17-8-3-9-18-23/h1-2,4-7,10-13,24H,3,8-9,14-19H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3275 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -4.01646	SlogP: 3.27737	Reactive groups: 0

Topological Properties
Globularity: 0.120057	Sterimol/B1: 2.58197	Sterimol/B2: 3.38488	Sterimol/B3: 4.70251
Sterimol/B4: 9.00256	Sterimol/L: 17.0611

Surface and Volume Properties
Accessible surface: 633.517	Positive charged surface: 446.212	Negative charged surface: 187.305	Volume: 360
Hydrophobic surface: 590.57	Hydrophilic surface: 42.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02162487
MAYBRIDGE-ZINC04141805