MMsINC Database Search


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MMsINC code: MMs01014295

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C21H18N4O2/c1-27-18-10-4-15(5-11-18)13-23-21(26)16-6-8-17(9-7-16)25-14-24-19-3-2-12-22-20(19)25/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.823 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.46578	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0496928	Sterimol/B1: 2.47185	Sterimol/B2: 2.59767	Sterimol/B3: 5.17559
Sterimol/B4: 7.69449	Sterimol/L: 19.2555

Surface and Volume Properties
Accessible surface: 648.978	Positive charged surface: 421.99	Negative charged surface: 226.988	Volume: 342.75
Hydrophobic surface: 557.455	Hydrophilic surface: 91.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.