MMsINC Database Search


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MMsINC code: MMs03552525

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1CO)cccc2)c1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8557 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.84624	SlogP: 3.95654	Reactive groups: 0

Topological Properties
Globularity: 0.0477477	Sterimol/B1: 3.30351	Sterimol/B2: 3.36464	Sterimol/B3: 3.63989
Sterimol/B4: 7.85417	Sterimol/L: 17.1798

Surface and Volume Properties
Accessible surface: 622.98	Positive charged surface: 420.522	Negative charged surface: 202.458	Volume: 336.75
Hydrophobic surface: 509.663	Hydrophilic surface: 113.317

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.