MMsINC Database Search


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MMsINC code: MMs03551975

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1C(O)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-15-9-11-17(12-10-15)24-14-6-5-13-22-19-8-4-3-7-18(19)21-20(22)16(2)23/h3-4,7-12,16,23H,5-6,13-14H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5005 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.32643	SlogP: 4.03822	Reactive groups: 0

Topological Properties
Globularity: 0.0698449	Sterimol/B1: 2.57524	Sterimol/B2: 5.24335	Sterimol/B3: 5.4845
Sterimol/B4: 5.95111	Sterimol/L: 18.1834

Surface and Volume Properties
Accessible surface: 624.271	Positive charged surface: 406.459	Negative charged surface: 217.812	Volume: 335.25
Hydrophobic surface: 509.813	Hydrophilic surface: 114.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.