MMsINC Database Search


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MMsINC code: MMs01748840

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)c1cc(ccc1)C

InChI:

InChI=1/C21H20N4O/c1-4-25-20-17(12-15-9-8-14(3)11-18(15)22-20)19(24-25)23-21(26)16-7-5-6-13(2)10-16/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)=86.1872 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.94351	SlogP: 4.73994	Reactive groups: 0

Topological Properties
Globularity: 0.0119608	Sterimol/B1: 2.05455	Sterimol/B2: 2.51718	Sterimol/B3: 3.43534
Sterimol/B4: 9.40038	Sterimol/L: 19.1167

Surface and Volume Properties
Accessible surface: 642.791	Positive charged surface: 390.404	Negative charged surface: 241.004	Volume: 339
Hydrophobic surface: 547.456	Hydrophilic surface: 95.335

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.