MMsINC Database Search


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MMsINC code: MMs01855584

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC

InChI:

InChI=1/C21H20N4O2/c1-4-25-20-16(12-14-10-9-13(2)11-17(14)22-20)19(24-25)23-21(26)15-7-5-6-8-18(15)27-3/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)=105.321 kcal/mol

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

Topological Properties
Globularity: 0.0123493	Sterimol/B1: 2.04459	Sterimol/B2: 2.53964	Sterimol/B3: 3.44862
Sterimol/B4: 9.85675	Sterimol/L: 18.0997

Surface and Volume Properties
Accessible surface: 652.797	Positive charged surface: 429.027	Negative charged surface: 212.388	Volume: 349.125
Hydrophobic surface: 559.115	Hydrophilic surface: 93.682

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.