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MMsINC code: MMs00355198

Type: Tautomer
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(NN\C(=C\C(=O)Nc1ncccc1)\C)CCc1ccccc1

InChI:

InChI=1/C18H20N4O2/c1-14(13-18(24)20-16-9-5-6-12-19-16)21-22-17(23)11-10-15-7-3-2-4-8-15/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)(H,19,20,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7382 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.79997	SlogP: 2.17747	Reactive groups: 0

Topological Properties
Globularity: 0.0264804	Sterimol/B1: 2.40464	Sterimol/B2: 3.49499	Sterimol/B3: 3.76264
Sterimol/B4: 8.4078	Sterimol/L: 19.8118

Surface and Volume Properties
Accessible surface: 633.16	Positive charged surface: 392.023	Negative charged surface: 241.137	Volume: 318.5
Hydrophobic surface: 515.271	Hydrophilic surface: 117.889

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00355197
ASINEX-ZINC04600943