MMsINC Database Search


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MMsINC code: MMs02739974

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H18N4O2/c1-26-15-7-8-18(19(13-15)27-2)24-21-16-5-3-4-6-17(16)23-20(25-21)14-9-11-22-12-10-14/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.568 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.59428	SlogP: 4.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0417903	Sterimol/B1: 2.51376	Sterimol/B2: 4.2744	Sterimol/B3: 4.68652
Sterimol/B4: 8.55669	Sterimol/L: 14.6332

Surface and Volume Properties
Accessible surface: 604.804	Positive charged surface: 427.966	Negative charged surface: 165.744	Volume: 340.125
Hydrophobic surface: 533.048	Hydrophilic surface: 71.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.