MMsINC Database Search


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MMsINC code: MMs00650889

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C26H24N2O/c1-3-19-12-14-21(15-13-19)25-16-23(22-6-4-5-7-24(22)28-25)26(29)27-17-20-10-8-18(2)9-11-20/h4-16H,3,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0162 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.74569	SlogP: 5.96899	Reactive groups: 0

Topological Properties
Globularity: 0.0450372	Sterimol/B1: 2.50178	Sterimol/B2: 2.78822	Sterimol/B3: 4.60733
Sterimol/B4: 13.3255	Sterimol/L: 16.0007

Surface and Volume Properties
Accessible surface: 711.715	Positive charged surface: 408.748	Negative charged surface: 292.61	Volume: 395
Hydrophobic surface: 630.476	Hydrophilic surface: 81.239

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.