MMsINC Database Search


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MMsINC code: MMs00946345

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2n3C=C(C=Cc3nc2-c2ncccc2)C)cc1

InChI:

InChI=1/C20H18N4O/c1-14-6-11-18-23-19(17-5-3-4-12-21-17)20(24(18)13-14)22-15-7-9-16(25-2)10-8-15/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.061 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -3.72047	SlogP: 4.5849	Reactive groups: 0

Topological Properties
Globularity: 0.207964	Sterimol/B1: 3.73478	Sterimol/B2: 3.77844	Sterimol/B3: 4.41404
Sterimol/B4: 9.84768	Sterimol/L: 14.5786

Surface and Volume Properties
Accessible surface: 599.763	Positive charged surface: 394.02	Negative charged surface: 205.742	Volume: 327.375
Hydrophobic surface: 556.176	Hydrophilic surface: 43.587

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: 1

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Ions/Tautomers related molecules: no related molecules available.