MMsINC Database Search


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MMsINC code: MMs02566899

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O1c2cc(ccc2/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1ccc(OC)cc1)C

InChI:

InChI=1/C23H22N4O2/c1-14-5-10-19-20(26-27-23-24-15(2)12-16(3)25-23)13-21(29-22(19)11-14)17-6-8-18(28-4)9-7-17/h5-13H,1-4H3,(H,24,25,27)/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.301 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -6.82009	SlogP: 4.66016	Reactive groups: 0

Topological Properties
Globularity: 0.0102592	Sterimol/B1: 2.04824	Sterimol/B2: 2.61407	Sterimol/B3: 2.67739
Sterimol/B4: 13.1401	Sterimol/L: 17.2612

Surface and Volume Properties
Accessible surface: 709.072	Positive charged surface: 455.173	Negative charged surface: 253.899	Volume: 379.125
Hydrophobic surface: 638.141	Hydrophilic surface: 70.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.