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MMsINC code: MMs03336272

Type: Ionized
Formula: C₂₂H₃₁N₃O₂+2

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](c2c([nH]1)cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C22H29N3O2/c1-5-24(6-2)13-14-25-19-10-8-7-9-18(19)23-22(25)16-17-11-12-20(26-3)21(15-17)27-4/h7-12,15H,5-6,13-14,16H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.528 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -3.93763	SlogP: 2.25447	Reactive groups: 0

Topological Properties
Globularity: 0.194253	Sterimol/B1: 3.00066	Sterimol/B2: 3.31891	Sterimol/B3: 6.41471
Sterimol/B4: 10.0697	Sterimol/L: 15.762

Surface and Volume Properties
Accessible surface: 697.205	Positive charged surface: 537.192	Negative charged surface: 160.013	Volume: 393.5
Hydrophobic surface: 590.249	Hydrophilic surface: 106.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs03336271
PUBCHEM-ZINC05650101