MMsINC Database Search


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MMsINC code: MMs03374528

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.182 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.85626	SlogP: 2.52287	Reactive groups: 0

Topological Properties
Globularity: 0.10235	Sterimol/B1: 3.51088	Sterimol/B2: 3.61997	Sterimol/B3: 4.69747
Sterimol/B4: 7.58758	Sterimol/L: 15.9997

Surface and Volume Properties
Accessible surface: 609.393	Positive charged surface: 408.616	Negative charged surface: 200.777	Volume: 348.875
Hydrophobic surface: 463.818	Hydrophilic surface: 145.575

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:

MMs03374527
PUBCHEM-ZINC05761268