MMsINC Database Search


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MMsINC code: MMs03410619

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

Oc1cc(ccc1)C1(CC[NH+](C1)CCc1ccc(O)cc1)CCC

InChI:

InChI=1/C21H27NO2/c1-2-11-21(18-4-3-5-20(24)15-18)12-14-22(16-21)13-10-17-6-8-19(23)9-7-17/h3-9,15,23-24H,2,10-14,16H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6913 kcal/mol

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

Topological Properties
Globularity: 0.109847	Sterimol/B1: 2.32555	Sterimol/B2: 3.51162	Sterimol/B3: 5.334
Sterimol/B4: 7.65804	Sterimol/L: 17.8544

Surface and Volume Properties
Accessible surface: 623.14	Positive charged surface: 427.439	Negative charged surface: 195.701	Volume: 349.75
Hydrophobic surface: 482.152	Hydrophilic surface: 140.988

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:

MMs03410618
PUBCHEM-ZINC05840702