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MMsINC code: MMs03460429

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nc3c(CCCC3)c2NCCCN(C)C)ccc1

InChI:

InChI=1/C18H24N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h5,9-10H,3-4,6-8,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.677 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -3.74858	SlogP: 3.38534	Reactive groups: 0

Topological Properties
Globularity: 0.0780112	Sterimol/B1: 3.00711	Sterimol/B2: 4.06937	Sterimol/B3: 5.13604
Sterimol/B4: 7.13456	Sterimol/L: 14.9823

Surface and Volume Properties
Accessible surface: 570.138	Positive charged surface: 414.319	Negative charged surface: 151.946	Volume: 323.75
Hydrophobic surface: 484.38	Hydrophilic surface: 85.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03460430
PUBCHEM-ZINC05957700