MMsINC Database Search


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MMsINC code: MMs00088223

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

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

InChI:

InChI=1/C21H26N2O/c1-21(2,3)22-20(24)18-10-8-16(9-11-18)14-23-13-12-17-6-4-5-7-19(17)15-23/h4-11H,12-15H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4001 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.31147	SlogP: 2.88887	Reactive groups: 0

Topological Properties
Globularity: 0.0640309	Sterimol/B1: 3.64885	Sterimol/B2: 4.02127	Sterimol/B3: 4.31411
Sterimol/B4: 6.25876	Sterimol/L: 17.4345

Surface and Volume Properties
Accessible surface: 628.551	Positive charged surface: 425.363	Negative charged surface: 203.188	Volume: 349.625
Hydrophobic surface: 533.163	Hydrophilic surface: 95.388

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:

MMs00088222
ASINEX-ZINC00188588