MMsINC Database Search


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MMsINC code: MMs01299868

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C\N=C\1/N\C(=N\Cc2ccc(OC)cc2)\c2c/1cccc2

InChI:

InChI=1/C24H23N3O2/c1-28-19-11-7-17(8-12-19)15-25-23-21-5-3-4-6-22(21)24(27-23)26-16-18-9-13-20(29-2)14-10-18/h3-14H,15-16H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.958 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -5.86682	SlogP: 4.7334	Reactive groups: 0

Topological Properties
Globularity: 0.0395153	Sterimol/B1: 2.13334	Sterimol/B2: 3.3727	Sterimol/B3: 4.80436
Sterimol/B4: 8.85532	Sterimol/L: 22.7109

Surface and Volume Properties
Accessible surface: 710.233	Positive charged surface: 474.72	Negative charged surface: 235.514	Volume: 385.5
Hydrophobic surface: 609.779	Hydrophilic surface: 100.454

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.