MMsINC Database Search


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MMsINC code: MMs00884608

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CN1C=C2C(=NN=C2c2ccc(OCC)cc2)c2c1cccc2

InChI:

InChI=1/C26H23N3O2/c1-3-31-20-14-12-18(13-15-20)25-22-17-29(16-19-8-4-7-11-24(19)30-2)23-10-6-5-9-21(23)26(22)28-27-25/h4-15,17H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.118 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -6.79362	SlogP: 5.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0460916	Sterimol/B1: 3.50821	Sterimol/B2: 3.72435	Sterimol/B3: 5.13213
Sterimol/B4: 6.71947	Sterimol/L: 18.5248

Surface and Volume Properties
Accessible surface: 670.365	Positive charged surface: 421.102	Negative charged surface: 249.263	Volume: 403.625
Hydrophobic surface: 571.621	Hydrophilic surface: 98.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.