MMsINC Database Search


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MMsINC code: MMs00890671

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccccc1CC)C=CC=C2

InChI:

InChI=1/C20H18N4O2/c1-3-13-8-4-5-9-15(13)21-19(25)16-12-14-18(23(16)2)22-17-10-6-7-11-24(17)20(14)26/h4-12H,3H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9139 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.45978	SlogP: 3.76827	Reactive groups: 0

Topological Properties
Globularity: 0.0160223	Sterimol/B1: 2.3479	Sterimol/B2: 2.45249	Sterimol/B3: 3.39378
Sterimol/B4: 7.18806	Sterimol/L: 18.2925

Surface and Volume Properties
Accessible surface: 583.693	Positive charged surface: 323.412	Negative charged surface: 260.281	Volume: 327.5
Hydrophobic surface: 474.093	Hydrophilic surface: 109.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.