MMsINC Database Search


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MMsINC code: MMs00313483

Type: Ionized
Formula: C₂₄H₂₅N₂O+

SMILES:

O=C(NCc1ccccc1)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C24H24N2O/c27-24(25-16-19-6-2-1-3-7-19)22-12-10-20(11-13-22)17-26-15-14-21-8-4-5-9-23(21)18-26/h1-13H,14-18H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5172 kcal/mol

Physical Properties
Molecular Weight: 357.477 g/mol	logS: -5.09774	SlogP: 3.55697	Reactive groups: 0

Topological Properties
Globularity: 0.0653906	Sterimol/B1: 3.37419	Sterimol/B2: 3.45936	Sterimol/B3: 4.19108
Sterimol/B4: 7.75732	Sterimol/L: 16.8575

Surface and Volume Properties
Accessible surface: 677.352	Positive charged surface: 426.246	Negative charged surface: 251.107	Volume: 377.875
Hydrophobic surface: 610.411	Hydrophilic surface: 66.941

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

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Parent related molecule:

MMs00313482
ASINEX-ZINC04165678