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MMsINC code: MMs01263304

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O=C1N(CN2CC[NH+](CC2)C)C(=O)NC12CCCc1c2cccc1

InChI:

InChI=1/C18H24N4O2/c1-20-9-11-21(12-10-20)13-22-16(23)18(19-17(22)24)8-4-6-14-5-2-3-7-15(14)18/h2-3,5,7H,4,6,8-13H2,1H3,(H,19,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.314 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -2.32898	SlogP: -0.13073	Reactive groups: 0

Topological Properties
Globularity: 0.101524	Sterimol/B1: 3.25507	Sterimol/B2: 4.11747	Sterimol/B3: 4.68216
Sterimol/B4: 6.32509	Sterimol/L: 14.9449

Surface and Volume Properties
Accessible surface: 557.082	Positive charged surface: 427.382	Negative charged surface: 129.7	Volume: 326.625
Hydrophobic surface: 425.104	Hydrophilic surface: 131.978

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:

MMs01263303
ENAMINE-ZINC02632608