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MMsINC code: MMs00992247

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)Cn1nc2CCC(Cc2c1)C

InChI:

InChI=1/C20H24N4O/c1-14-6-7-18-16(10-14)12-24(23-18)13-20(25)21-9-8-15-11-22-19-5-3-2-4-17(15)19/h2-5,11-12,14,22H,6-10,13H2,1H3,(H,21,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2158 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.6108	SlogP: 3.11441	Reactive groups: 0

Topological Properties
Globularity: 0.0472157	Sterimol/B1: 2.74323	Sterimol/B2: 4.18337	Sterimol/B3: 4.61165
Sterimol/B4: 5.12435	Sterimol/L: 19.5147

Surface and Volume Properties
Accessible surface: 643.061	Positive charged surface: 455.81	Negative charged surface: 182.503	Volume: 340.375
Hydrophobic surface: 499.769	Hydrophilic surface: 143.292

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

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.