MMsINC Database Search


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MMsINC code: MMs02970788

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

OCCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H22N4O/c1-16-7-5-10-18(13-16)26-14-19(17-8-3-2-4-9-17)20-21(23-11-6-12-27)24-15-25-22(20)26/h2-5,7-10,13-15,27H,6,11-12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8087 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.53982	SlogP: 4.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0517689	Sterimol/B1: 2.40982	Sterimol/B2: 4.85108	Sterimol/B3: 5.4591
Sterimol/B4: 6.59608	Sterimol/L: 18.5736

Surface and Volume Properties
Accessible surface: 645.513	Positive charged surface: 431.556	Negative charged surface: 209.401	Volume: 360.625
Hydrophobic surface: 523.645	Hydrophilic surface: 121.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.