MMsINC Database Search


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MMsINC code: MMs01692948

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C21H18N4O/c26-20(15-25-19-14-8-7-13-18(19)23-24-25)22-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9289 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.75904	SlogP: 3.699	Reactive groups: 0

Topological Properties
Globularity: 0.109312	Sterimol/B1: 3.15986	Sterimol/B2: 3.52388	Sterimol/B3: 4.23562
Sterimol/B4: 8.10756	Sterimol/L: 16.6795

Surface and Volume Properties
Accessible surface: 611.005	Positive charged surface: 313.044	Negative charged surface: 297.96	Volume: 337.375
Hydrophobic surface: 523.413	Hydrophilic surface: 87.592

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.