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MMsINC code: MMs03388045

Type: Neutral
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)NC2CCCCC2)C)cc1

InChI:

InChI=1/C18H24N4O2/c1-21(18(23)19-13-5-3-2-4-6-13)14-7-8-16-15(11-14)20-17-12-24-10-9-22(16)17/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0475 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.17952	SlogP: 2.9969	Reactive groups: 0

Topological Properties
Globularity: 0.065582	Sterimol/B1: 2.18569	Sterimol/B2: 2.4443	Sterimol/B3: 5.23378
Sterimol/B4: 7.03266	Sterimol/L: 18.1932

Surface and Volume Properties
Accessible surface: 593.819	Positive charged surface: 488.348	Negative charged surface: 105.471	Volume: 324.625
Hydrophobic surface: 482.116	Hydrophilic surface: 111.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.