MMsINC Database Search


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MMsINC code: MMs01796392

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)c1ncnc2c1[nH]c1cc(OC)ccc12

InChI:

InChI=1/C22H22N4O3/c1-27-15-4-5-16-17(10-15)25-21-20(16)23-12-24-22(21)26-7-6-13-8-18(28-2)19(29-3)9-14(13)11-26/h4-5,8-10,12,25H,6-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.312 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.7347	SlogP: 3.96597	Reactive groups: 0

Topological Properties
Globularity: 0.0377363	Sterimol/B1: 2.81436	Sterimol/B2: 4.02584	Sterimol/B3: 4.35841
Sterimol/B4: 8.8181	Sterimol/L: 19.0196

Surface and Volume Properties
Accessible surface: 661.644	Positive charged surface: 513.711	Negative charged surface: 141.955	Volume: 367.125
Hydrophobic surface: 547.564	Hydrophilic surface: 114.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.