MMsINC Database Search


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MMsINC code: MMs03020656

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(C(Cc1ccccc1)Cc1ccccc1)CC(O)C[NH+](C)C

InChI:

InChI=1/C20H27NO2/c1-21(2)15-19(22)16-23-20(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-20,22H,13-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8075 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.06288	SlogP: 1.36234	Reactive groups: 0

Topological Properties
Globularity: 0.175795	Sterimol/B1: 2.9631	Sterimol/B2: 4.65244	Sterimol/B3: 6.73984
Sterimol/B4: 7.43708	Sterimol/L: 12.9859

Surface and Volume Properties
Accessible surface: 614.781	Positive charged surface: 447.032	Negative charged surface: 167.749	Volume: 344.5
Hydrophobic surface: 540.769	Hydrophilic surface: 74.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03020655
PUBCHEM-ZINC03607723