MMsINC Database Search


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MMsINC code: MMs02653103

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n12c(nc(-c3ncccc3)c1NCc1ccccc1)C=C(C=C2C)C

InChI:

InChI=1/C21H20N4/c1-15-12-16(2)25-19(13-15)24-20(18-10-6-7-11-22-18)21(25)23-14-17-8-4-3-5-9-17/h3-13,23H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.228 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.23374	SlogP: 5.1013	Reactive groups: 0

Topological Properties
Globularity: 0.0613174	Sterimol/B1: 3.23208	Sterimol/B2: 3.44999	Sterimol/B3: 5.78802
Sterimol/B4: 7.11896	Sterimol/L: 15.1177

Surface and Volume Properties
Accessible surface: 594.684	Positive charged surface: 353.321	Negative charged surface: 241.363	Volume: 333.5
Hydrophobic surface: 556.886	Hydrophilic surface: 37.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.