MMsINC Database Search


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MMsINC code: MMs02146151

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)N(c2nc[nH]c12)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1454 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.60802	SlogP: 3.67469	Reactive groups: 0

Topological Properties
Globularity: 0.0866503	Sterimol/B1: 2.32058	Sterimol/B2: 3.89636	Sterimol/B3: 6.06224
Sterimol/B4: 6.92502	Sterimol/L: 16.0784

Surface and Volume Properties
Accessible surface: 588.125	Positive charged surface: 356.378	Negative charged surface: 231.747	Volume: 329.875
Hydrophobic surface: 491.254	Hydrophilic surface: 96.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.