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MMsINC code: MMs02498574

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCCN(C)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C18H20N4O/c1-22(2)12-6-11-19-18(23)13-7-5-10-16-17(13)21-15-9-4-3-8-14(15)20-16/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4838 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.74535	SlogP: 2.4645	Reactive groups: 0

Topological Properties
Globularity: 0.0146899	Sterimol/B1: 2.43162	Sterimol/B2: 3.79813	Sterimol/B3: 3.9975
Sterimol/B4: 7.04998	Sterimol/L: 19.0002

Surface and Volume Properties
Accessible surface: 588.289	Positive charged surface: 424.444	Negative charged surface: 163.845	Volume: 309.875
Hydrophobic surface: 498.81	Hydrophilic surface: 89.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02498575
NCID-ZINC05808522