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MMsINC code: MMs03043173

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCNc12)-c1cccnc1

InChI:

InChI=1/C18H18N4O/c1-2-23-16-8-4-3-7-15(16)22-18-14(9-11-20-18)17(21-22)13-6-5-10-19-12-13/h3-8,10,12,20H,2,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.658 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.34501	SlogP: 3.30097	Reactive groups: 0

Topological Properties
Globularity: 0.0352556	Sterimol/B1: 2.40963	Sterimol/B2: 2.73096	Sterimol/B3: 3.16995
Sterimol/B4: 10.3021	Sterimol/L: 14.6908

Surface and Volume Properties
Accessible surface: 547.169	Positive charged surface: 384.085	Negative charged surface: 163.084	Volume: 303
Hydrophobic surface: 461.991	Hydrophilic surface: 85.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.