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MMsINC code: MMs01180256

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(N(CC1CCCCC1)Cc1cccnc1)c1n(cnc1)C

InChI:

InChI=1/C18H24N4O/c1-21-14-20-11-17(21)18(23)22(12-15-6-3-2-4-7-15)13-16-8-5-9-19-10-16/h5,8-11,14-15H,2-4,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3811 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -2.7603	SlogP: 3.6634	Reactive groups: 0

Topological Properties
Globularity: 0.168743	Sterimol/B1: 2.49186	Sterimol/B2: 3.19321	Sterimol/B3: 4.22766
Sterimol/B4: 9.41278	Sterimol/L: 14.2405

Surface and Volume Properties
Accessible surface: 548.948	Positive charged surface: 431.161	Negative charged surface: 117.787	Volume: 316.5
Hydrophobic surface: 487.279	Hydrophilic surface: 61.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.