MMsINC Database Search


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MMsINC code: MMs00890672

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(cc1)CC)C=CC=C2

InChI:

InChI=1/C20H18N4O2/c1-3-13-7-9-14(10-8-13)21-19(25)16-12-15-18(23(16)2)22-17-6-4-5-11-24(17)20(15)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)=88.9301 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.77323	SlogP: 3.76827	Reactive groups: 0

Topological Properties
Globularity: 0.01383	Sterimol/B1: 2.40975	Sterimol/B2: 3.68074	Sterimol/B3: 3.78324
Sterimol/B4: 4.79572	Sterimol/L: 20.5063

Surface and Volume Properties
Accessible surface: 600.443	Positive charged surface: 345.636	Negative charged surface: 254.806	Volume: 328.875
Hydrophobic surface: 483.888	Hydrophilic surface: 116.555

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.