MMsINC Database Search


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MMsINC code: MMs03110014

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1cncnc1NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C22H22N4O2/c1-27-17-5-3-4-15(10-17)20-13-23-14-26-22(20)24-9-8-16-12-25-21-7-6-18(28-2)11-19(16)21/h3-7,10-14,25H,8-9H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3741 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.04187	SlogP: 4.29667	Reactive groups: 0

Topological Properties
Globularity: 0.14014	Sterimol/B1: 2.19608	Sterimol/B2: 4.29394	Sterimol/B3: 5.13895
Sterimol/B4: 8.46178	Sterimol/L: 17.3549

Surface and Volume Properties
Accessible surface: 676.767	Positive charged surface: 492.398	Negative charged surface: 175.129	Volume: 367.25
Hydrophobic surface: 537.147	Hydrophilic surface: 139.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.