MMsINC Database Search


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MMsINC code: MMs03552197

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1CO)cccc2)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1666 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.47314	SlogP: 3.95654	Reactive groups: 0

Topological Properties
Globularity: 0.0623203	Sterimol/B1: 2.51311	Sterimol/B2: 4.90721	Sterimol/B3: 5.33891
Sterimol/B4: 6.41948	Sterimol/L: 18.2649

Surface and Volume Properties
Accessible surface: 637.343	Positive charged surface: 435.049	Negative charged surface: 202.295	Volume: 337.375
Hydrophobic surface: 519.889	Hydrophilic surface: 117.454

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

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.