MMsINC Database Search


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MMsINC code: MMs03551653

Type: Neutral
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CCC[n+]1c2c([nH]c1CO)cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H26N2O2/c1-15(2)17-10-9-16(3)13-20(17)25-12-6-11-23-19-8-5-4-7-18(19)22-21(23)14-24/h4-5,7-10,13,15,24H,6,11-12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.299 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.98836	SlogP: 4.38142	Reactive groups: 0

Topological Properties
Globularity: 0.161322	Sterimol/B1: 2.15153	Sterimol/B2: 3.96663	Sterimol/B3: 7.03989
Sterimol/B4: 8.85694	Sterimol/L: 16.5071

Surface and Volume Properties
Accessible surface: 658.375	Positive charged surface: 458.334	Negative charged surface: 200.04	Volume: 353.875
Hydrophobic surface: 506.053	Hydrophilic surface: 152.322

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.