MMsINC Database Search


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MMsINC code: MMs01394601

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/N=C/1\c2c(N(CC)C\1=O)cccc2)CC

InChI:

InChI=1/C20H18N4O2/c1-3-23-15-11-7-5-9-13(15)17(19(23)25)21-22-18-14-10-6-8-12-16(14)24(4-2)20(18)26/h5-12H,3-4H2,1-2H3/b21-17-,22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.17 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.2348	SlogP: 2.613	Reactive groups: 0

Topological Properties
Globularity: 0.0241144	Sterimol/B1: 2.06053	Sterimol/B2: 2.25934	Sterimol/B3: 4.05681
Sterimol/B4: 8.14708	Sterimol/L: 15.8933

Surface and Volume Properties
Accessible surface: 613.641	Positive charged surface: 368.39	Negative charged surface: 245.25	Volume: 333.75
Hydrophobic surface: 461.314	Hydrophilic surface: 152.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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.