MMsINC Database Search


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MMsINC code: MMs03747337

Type: Neutral
Formula: C₂₅H₂₅N₂O₃+

SMILES:

O1c2c(CC1(C)C)cccc2OCc1[n+](c2c([nH]1)cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C25H24N2O3/c1-25(2)15-17-7-6-10-22(24(17)30-25)29-16-23-26-20-8-4-5-9-21(20)27(23)18-11-13-19(28-3)14-12-18/h4-14H,15-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.457 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -6.08721	SlogP: 5.01207	Reactive groups: 0

Topological Properties
Globularity: 0.048112	Sterimol/B1: 1.969	Sterimol/B2: 5.30675	Sterimol/B3: 6.83968
Sterimol/B4: 7.36492	Sterimol/L: 16.7501

Surface and Volume Properties
Accessible surface: 698.824	Positive charged surface: 470.007	Negative charged surface: 228.818	Volume: 397.375
Hydrophobic surface: 598.469	Hydrophilic surface: 100.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.