MMsINC Database Search


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MMsINC code: MMs01694756

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

o1nc(cc1C)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H18N4O2/c1-13-11-18(24-26-13)20(25)23-17(12-14-7-3-2-4-8-14)19-21-15-9-5-6-10-16(15)22-19/h2-11,17H,12H2,1H3,(H,21,22)(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7006 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.49246	SlogP: 3.66859	Reactive groups: 0

Topological Properties
Globularity: 0.117374	Sterimol/B1: 2.10451	Sterimol/B2: 3.67447	Sterimol/B3: 4.20771
Sterimol/B4: 11.4865	Sterimol/L: 14.9666

Surface and Volume Properties
Accessible surface: 627.187	Positive charged surface: 342.357	Negative charged surface: 284.831	Volume: 331
Hydrophobic surface: 531.246	Hydrophilic surface: 95.941

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.