MMsINC Database Search


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MMsINC code: MMs01191741

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N(Cc1cccnc1)Cc1nccn1Cc1ccccc1C)C

InChI:

InChI=1/C20H22N4O/c1-16-6-3-4-8-19(16)14-23-11-10-22-20(23)15-24(17(2)25)13-18-7-5-9-21-12-18/h3-12H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7084 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.51401	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.194534	Sterimol/B1: 3.51714	Sterimol/B2: 4.41172	Sterimol/B3: 4.49471
Sterimol/B4: 7.60667	Sterimol/L: 14.3788

Surface and Volume Properties
Accessible surface: 552.936	Positive charged surface: 371.027	Negative charged surface: 181.908	Volume: 341.375
Hydrophobic surface: 485.286	Hydrophilic surface: 67.65

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.