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MMsINC code: MMs02891059

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C18H18N4O/c23-18(16-13-14-5-1-2-6-15(14)20-16)22-11-9-21(10-12-22)17-7-3-4-8-19-17/h1-8,13,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.498 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.79155	SlogP: 2.5253	Reactive groups: 0

Topological Properties
Globularity: 0.055247	Sterimol/B1: 2.52921	Sterimol/B2: 3.67913	Sterimol/B3: 4.41189
Sterimol/B4: 5.87341	Sterimol/L: 17.185

Surface and Volume Properties
Accessible surface: 556.119	Positive charged surface: 360.73	Negative charged surface: 189.438	Volume: 295.375
Hydrophobic surface: 484.292	Hydrophilic surface: 71.827

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: no related molecules available.