MMsINC Database Search


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MMsINC code: MMs03109614

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc2c1cc(cc2)-c1cc(ccc1)C#N

InChI:

InChI=1/C24H20N4O2/c1-29-20-8-6-19(23(12-20)30-2)14-26-24-21-11-18(7-9-22(21)27-15-28-24)17-5-3-4-16(10-17)13-25/h3-12,15H,14H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.158 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -6.88811	SlogP: 5.06418	Reactive groups: 0

Topological Properties
Globularity: 0.112185	Sterimol/B1: 2.49854	Sterimol/B2: 3.66387	Sterimol/B3: 6.98052
Sterimol/B4: 9.91155	Sterimol/L: 18.1079

Surface and Volume Properties
Accessible surface: 700.109	Positive charged surface: 450.02	Negative charged surface: 233.467	Volume: 384.375
Hydrophobic surface: 532.137	Hydrophilic surface: 167.972

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.