MMsINC Database Search


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MMsINC code: MMs03109445

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1ncnc2c1cc(cc2)-c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C21H22N4O2/c1-24(2)21(26)16-5-3-15(4-6-16)17-7-8-19-18(13-17)20(23-14-22-19)25-9-11-27-12-10-25/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.67 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.13109	SlogP: 2.8352	Reactive groups: 0

Topological Properties
Globularity: 0.0419514	Sterimol/B1: 3.40857	Sterimol/B2: 3.56295	Sterimol/B3: 3.82429
Sterimol/B4: 7.48486	Sterimol/L: 16.8003

Surface and Volume Properties
Accessible surface: 613.101	Positive charged surface: 450.999	Negative charged surface: 147.547	Volume: 349.625
Hydrophobic surface: 493.602	Hydrophilic surface: 119.499

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.