MMsINC Database Search


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MMsINC code: MMs03271057

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)C=1C=CC2=NC(=NNC(=C2C=1)c1ccncc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.297 kcal/mol

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

Topological Properties
Globularity: 0.0218389	Sterimol/B1: 3.07541	Sterimol/B2: 3.10646	Sterimol/B3: 3.53728
Sterimol/B4: 8.07064	Sterimol/L: 19.2812

Surface and Volume Properties
Accessible surface: 642.839	Positive charged surface: 448.154	Negative charged surface: 194.684	Volume: 360.75
Hydrophobic surface: 534.489	Hydrophilic surface: 108.35

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.