MMsINC Database Search


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MMsINC code: MMs01089399

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C23H20N4O/c28-23(27-26-16-19-15-25-22-9-5-4-8-21(19)22)18-10-12-20(13-11-18)24-14-17-6-2-1-3-7-17/h1-13,15-16,24-25H,14H2,(H,27,28)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.429 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.39241	SlogP: 4.8103	Reactive groups: 0

Topological Properties
Globularity: 0.0143408	Sterimol/B1: 3.61738	Sterimol/B2: 3.61748	Sterimol/B3: 4.6799
Sterimol/B4: 4.92704	Sterimol/L: 23.0881

Surface and Volume Properties
Accessible surface: 679.488	Positive charged surface: 379.781	Negative charged surface: 293.773	Volume: 366.75
Hydrophobic surface: 543.015	Hydrophilic surface: 136.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.