MMsINC Database Search


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MMsINC code: MMs00885463

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NCCC)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N4O/c1-3-13-23-21-20-19(16-7-5-4-6-8-16)14-26(22(20)25-15-24-21)17-9-11-18(27-2)12-10-17/h4-12,14-15H,3,13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7457 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.64603	SlogP: 4.918	Reactive groups: 0

Topological Properties
Globularity: 0.0384918	Sterimol/B1: 3.17555	Sterimol/B2: 3.2331	Sterimol/B3: 3.5746
Sterimol/B4: 8.47092	Sterimol/L: 19.2404

Surface and Volume Properties
Accessible surface: 638.547	Positive charged surface: 443.261	Negative charged surface: 190.001	Volume: 360.125
Hydrophobic surface: 536.951	Hydrophilic surface: 101.596

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.