MMsINC Database Search


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MMsINC code: MMs02653115

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n12C=C(C=Cc1nc(-c1ncccc1)c2NCc1ccccc1)C

InChI:

InChI=1/C20H18N4/c1-15-10-11-18-23-19(17-9-5-6-12-21-17)20(24(18)14-15)22-13-16-7-3-2-4-8-16/h2-12,14,22H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.433 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -3.61413	SlogP: 4.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0822317	Sterimol/B1: 3.18703	Sterimol/B2: 3.61587	Sterimol/B3: 3.66699
Sterimol/B4: 10.7342	Sterimol/L: 13.0616

Surface and Volume Properties
Accessible surface: 589.325	Positive charged surface: 348.379	Negative charged surface: 240.946	Volume: 317.25
Hydrophobic surface: 557.787	Hydrophilic surface: 31.538

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.