MMsINC Database Search


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MMsINC code: MMs00890650

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCCc1ccccc1)C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5074 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.7896	SlogP: 2.92607	Reactive groups: 0

Topological Properties
Globularity: 0.0245814	Sterimol/B1: 1.969	Sterimol/B2: 3.61816	Sterimol/B3: 3.74474
Sterimol/B4: 7.4179	Sterimol/L: 20.6456

Surface and Volume Properties
Accessible surface: 607.932	Positive charged surface: 357.162	Negative charged surface: 250.77	Volume: 331.5
Hydrophobic surface: 511.653	Hydrophilic surface: 96.279

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.