MMsINC Database Search


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MMsINC code: MMs01861035

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC

InChI:

InChI=1/C21H20N4O2/c1-4-25-20-17(12-15-11-13(2)5-10-18(15)22-20)19(24-25)23-21(26)14-6-8-16(27-3)9-7-14/h5-12H,4H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6247 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.51997	SlogP: 4.44012	Reactive groups: 0

Topological Properties
Globularity: 0.0130498	Sterimol/B1: 2.04467	Sterimol/B2: 2.4603	Sterimol/B3: 3.44221
Sterimol/B4: 10.9017	Sterimol/L: 18.2842

Surface and Volume Properties
Accessible surface: 656.939	Positive charged surface: 423.469	Negative charged surface: 222.088	Volume: 349.75
Hydrophobic surface: 551.468	Hydrophilic surface: 105.471

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.