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MMsINC code: MMs00908493

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

O(CC)c1ccc(NC(=O)N(C(C)c2ccncc2)CC[NH+](C)C)cc1

InChI:

InChI=1/C20H28N4O2/c1-5-26-19-8-6-18(7-9-19)22-20(25)24(15-14-23(3)4)16(2)17-10-12-21-13-11-17/h6-13,16H,5,14-15H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6248 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -2.41026	SlogP: 2.3154	Reactive groups: 0

Topological Properties
Globularity: 0.0981892	Sterimol/B1: 4.01859	Sterimol/B2: 4.51417	Sterimol/B3: 5.33994
Sterimol/B4: 6.90007	Sterimol/L: 18.9239

Surface and Volume Properties
Accessible surface: 675.281	Positive charged surface: 514.692	Negative charged surface: 160.589	Volume: 376.625
Hydrophobic surface: 534.657	Hydrophilic surface: 140.624

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

MMs00908492
CHEMDIV-ZINC03050913