MMsINC Database Search


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MMsINC code: MMs03271052

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)C=1C=CC2=NC(=NNC(=C2C=1)c1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H20N4O2/c1-3-28-18-10-11-20-19(13-18)21(16-5-4-12-23-14-16)25-26-22(24-20)15-6-8-17(27-2)9-7-15/h4-14,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.068 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.82797	SlogP: 3.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0186452	Sterimol/B1: 3.08566	Sterimol/B2: 3.22709	Sterimol/B3: 3.43843
Sterimol/B4: 7.76389	Sterimol/L: 19.2748

Surface and Volume Properties
Accessible surface: 635.572	Positive charged surface: 444.455	Negative charged surface: 191.117	Volume: 361.25
Hydrophobic surface: 528.132	Hydrophilic surface: 107.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.