MMsINC Database Search


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MMsINC code: MMs02807184

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(cc1)\C=C\C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C22H20N4O2/c1-15-5-3-7-19(23-15)25-21(27)14-11-17-9-12-18(13-10-17)22(28)26-20-8-4-6-16(2)24-20/h3-14H,1-2H3,(H,23,25,27)(H,24,26,28)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.279 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.5637	SlogP: 3.99764	Reactive groups: 0

Topological Properties
Globularity: 0.00184627	Sterimol/B1: 2.51698	Sterimol/B2: 2.57806	Sterimol/B3: 2.72244
Sterimol/B4: 6.40239	Sterimol/L: 22.5973

Surface and Volume Properties
Accessible surface: 686.872	Positive charged surface: 398.588	Negative charged surface: 288.284	Volume: 365.25
Hydrophobic surface: 574.605	Hydrophilic surface: 112.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.