MMsINC Database Search


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MMsINC code: MMs00729824

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C22H25N3O2/c1-4-27-21-12-8-6-10-17(21)20-15-18(22(26)23-13-14-25(2)3)16-9-5-7-11-19(16)24-20/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7016 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -4.76582	SlogP: 2.1748	Reactive groups: 0

Topological Properties
Globularity: 0.140763	Sterimol/B1: 2.47798	Sterimol/B2: 2.92479	Sterimol/B3: 7.73891
Sterimol/B4: 9.79729	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 674.779	Positive charged surface: 479.391	Negative charged surface: 187.354	Volume: 379.125
Hydrophobic surface: 542.438	Hydrophilic surface: 132.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00729823
CHEMBRIDGE-ZINC02867844