MMsINC Database Search


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MMsINC code: MMs03026804

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

Oc1cc(ccc1)C1(CC[NH+](C1)CCc1cc(O)ccc1)CCC

InChI:

InChI=1/C21H27NO2/c1-2-10-21(18-6-4-8-20(24)15-18)11-13-22(16-21)12-9-17-5-3-7-19(23)14-17/h3-8,14-15,23-24H,2,9-13,16H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8186 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.85626	SlogP: 2.66697	Reactive groups: 0

Topological Properties
Globularity: 0.106778	Sterimol/B1: 3.32096	Sterimol/B2: 3.56068	Sterimol/B3: 4.21781
Sterimol/B4: 6.82771	Sterimol/L: 17.3469

Surface and Volume Properties
Accessible surface: 606.134	Positive charged surface: 417.184	Negative charged surface: 188.95	Volume: 350.125
Hydrophobic surface: 461.108	Hydrophilic surface: 145.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03026803
PUBCHEM-ZINC03628882