MMsINC Database Search


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MMsINC code: MMs00521409

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NCc1cc(nc2c1cccc2)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H24N2O/c1-19-16-22(23-14-8-9-15-25(23)28-19)18-27-26(29)17-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-16,24H,17-18H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6551 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -5.78669	SlogP: 5.64802	Reactive groups: 0

Topological Properties
Globularity: 0.136883	Sterimol/B1: 2.28409	Sterimol/B2: 4.10846	Sterimol/B3: 5.68093
Sterimol/B4: 8.8729	Sterimol/L: 16.8624

Surface and Volume Properties
Accessible surface: 691.02	Positive charged surface: 408.887	Negative charged surface: 277.868	Volume: 390.75
Hydrophobic surface: 636.809	Hydrophilic surface: 54.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.