MMsINC Database Search


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MMsINC code: MMs00114479

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O1CC[N+](CC1)(CC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C20H25N2O2/c1-22(10-12-24-13-11-22)15-16(23)14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,16,23H,10-15H2,1H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.781 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.27192	SlogP: 2.8986	Reactive groups: 0

Topological Properties
Globularity: 0.0920048	Sterimol/B1: 3.08996	Sterimol/B2: 4.34055	Sterimol/B3: 4.80809
Sterimol/B4: 7.11111	Sterimol/L: 14.9218

Surface and Volume Properties
Accessible surface: 552.068	Positive charged surface: 383.646	Negative charged surface: 157.104	Volume: 329.75
Hydrophobic surface: 498.684	Hydrophilic surface: 53.384

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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Ions/Tautomers related molecules: no related molecules available.