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MMsINC code: MMs01059873

Type: Ionized
Formula: C₂₂H₃₄N₃O+

SMILES:

O=C(NCCC[NH+](C)C1CCCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H33N3O/c1-16-17(2)25(4)21-12-11-18(15-20(16)21)22(26)23-13-8-14-24(3)19-9-6-5-7-10-19/h11-12,15,19H,5-10,13-14H2,1-4H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7595 kcal/mol

Physical Properties
Molecular Weight: 356.534 g/mol	logS: -3.73519	SlogP: 3.12164	Reactive groups: 0

Topological Properties
Globularity: 0.0307375	Sterimol/B1: 2.00854	Sterimol/B2: 3.60764	Sterimol/B3: 4.40719
Sterimol/B4: 7.16828	Sterimol/L: 21.7536

Surface and Volume Properties
Accessible surface: 693.634	Positive charged surface: 528.016	Negative charged surface: 159.877	Volume: 392.625
Hydrophobic surface: 614.309	Hydrophilic surface: 79.325

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:

MMs01059872
CHEMDIV-ZINC06912108