MMsINC Database Search


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MMsINC code: MMs02700312

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(Nc1ccccc1C)c1cnc(nc1C)Nc1ccc(cc1)C

InChI:

InChI=1/C20H20N4O/c1-13-8-10-16(11-9-13)23-20-21-12-17(15(3)22-20)19(25)24-18-7-5-4-6-14(18)2/h4-12H,1-3H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3332 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.42757	SlogP: 4.39776	Reactive groups: 0

Topological Properties
Globularity: 0.015779	Sterimol/B1: 2.57991	Sterimol/B2: 2.74062	Sterimol/B3: 2.88187
Sterimol/B4: 8.33477	Sterimol/L: 18.336

Surface and Volume Properties
Accessible surface: 610.058	Positive charged surface: 387.893	Negative charged surface: 222.165	Volume: 331.875
Hydrophobic surface: 543.027	Hydrophilic surface: 67.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.