MMsINC Database Search


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MMsINC code: MMs00017763

Type: Neutral
Formula: C₂₅H₂₅N₂O₂+

SMILES:

o1c2c([n+](CC)c1\C=C\C=C\C=C\C=C\1/Oc3c(N/1CC)cccc3)cccc2

InChI:

InChI=1/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3806 kcal/mol

Physical Properties
Molecular Weight: 385.487 g/mol	logS: -7.67063	SlogP: 5.8925	Reactive groups: 0

Topological Properties
Globularity: 0.0083842	Sterimol/B1: 2.0647	Sterimol/B2: 2.5679	Sterimol/B3: 3.43849
Sterimol/B4: 7.95329	Sterimol/L: 23.1815

Surface and Volume Properties
Accessible surface: 728.858	Positive charged surface: 443.378	Negative charged surface: 285.48	Volume: 397.625
Hydrophobic surface: 644.504	Hydrophilic surface: 84.354

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

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Ions/Tautomers related molecules: no related molecules available.