MMsINC Database Search


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MMsINC code: MMs03009038

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C22H20N4O2/c1-4-28-22(27)18-12-19(16-6-5-11-23-13-16)24-21-20(18)15(3)25-26(21)17-9-7-14(2)8-10-17/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.105 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.99768	SlogP: 4.27604	Reactive groups: 0

Topological Properties
Globularity: 0.0262125	Sterimol/B1: 2.53698	Sterimol/B2: 3.86222	Sterimol/B3: 5.51734
Sterimol/B4: 8.85138	Sterimol/L: 18.1353

Surface and Volume Properties
Accessible surface: 654.428	Positive charged surface: 415.596	Negative charged surface: 227.52	Volume: 361.5
Hydrophobic surface: 568.721	Hydrophilic surface: 85.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.