MMsINC Database Search


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MMsINC code: MMs03451887

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C1Nc2c(nccc2\C=C\c2ccccc2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C22H18N4O/c27-22-18-7-4-13-23-20(18)26(17-10-11-17)21-19(25-22)16(12-14-24-21)9-8-15-5-2-1-3-6-15/h1-9,12-14,17H,10-11H2,(H,25,27)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.889 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.67999	SlogP: 4.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0710115	Sterimol/B1: 3.787	Sterimol/B2: 4.17606	Sterimol/B3: 4.20031
Sterimol/B4: 6.45535	Sterimol/L: 16.4304

Surface and Volume Properties
Accessible surface: 618.196	Positive charged surface: 366.253	Negative charged surface: 251.943	Volume: 344.625
Hydrophobic surface: 511.569	Hydrophilic surface: 106.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.