MMsINC Database Search


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MMsINC code: MMs00386877

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1ccc(N(C)C)cc1)c1ncccc1

InChI:

InChI=1/C23H20N4O/c1-26(2)18-13-10-17(11-14-18)12-15-22-25-20-8-4-3-7-19(20)23(28)27(22)21-9-5-6-16-24-21/h3-16H,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.684 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.16357	SlogP: 4.5514	Reactive groups: 0

Topological Properties
Globularity: 0.0248058	Sterimol/B1: 3.49076	Sterimol/B2: 3.74763	Sterimol/B3: 3.92546
Sterimol/B4: 8.79318	Sterimol/L: 18.2643

Surface and Volume Properties
Accessible surface: 645.833	Positive charged surface: 416.859	Negative charged surface: 228.974	Volume: 368.375
Hydrophobic surface: 592.948	Hydrophilic surface: 52.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.