MMsINC Database Search


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MMsINC code: MMs03064168

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

O(C)c1cc(C)c(cc1C(C)C)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C22H26N2O/c1-13(2)17-12-18(14(3)11-20(17)25-4)21-22-16(9-10-23-21)15-7-5-6-8-19(15)24-22/h5-8,11-13,21,23-24H,9-10H2,1-4H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7299 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -5.21079	SlogP: 3.91269	Reactive groups: 0

Topological Properties
Globularity: 0.235467	Sterimol/B1: 2.2433	Sterimol/B2: 3.03107	Sterimol/B3: 6.10127
Sterimol/B4: 8.72208	Sterimol/L: 15.8996

Surface and Volume Properties
Accessible surface: 621.176	Positive charged surface: 459.329	Negative charged surface: 155.997	Volume: 357
Hydrophobic surface: 535.429	Hydrophilic surface: 85.747

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

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:

MMs03064167
PUBCHEM-ZINC03736735