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MMsINC code: MMs03216891

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O(C)c1cc2c3c(n(c2cc1)C)c(cnc3NCCCC[NH+](C)C)C

InChI:

InChI=1/C20H28N4O/c1-14-13-22-20(21-10-6-7-11-23(2)3)18-16-12-15(25-5)8-9-17(16)24(4)19(14)18/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6046 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -2.75294	SlogP: 2.73932	Reactive groups: 0

Topological Properties
Globularity: 0.0203747	Sterimol/B1: 2.47117	Sterimol/B2: 3.20458	Sterimol/B3: 3.30482
Sterimol/B4: 11.8641	Sterimol/L: 17.9255

Surface and Volume Properties
Accessible surface: 658.958	Positive charged surface: 544.532	Negative charged surface: 104.547	Volume: 364.625
Hydrophobic surface: 565.987	Hydrophilic surface: 92.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03216890
PUBCHEM-ZINC05161439