MMsINC Database Search


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MMsINC code: MMs00651050

Type: Neutral
Formula: C₂₆H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C26H24N2O2/c1-2-30-21-14-12-20(13-15-21)25-18-23(22-10-6-7-11-24(22)28-25)26(29)27-17-16-19-8-4-3-5-9-19/h3-15,18H,2,16-17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.004 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -6.72169	SlogP: 5.27297	Reactive groups: 0

Topological Properties
Globularity: 0.0266364	Sterimol/B1: 2.53342	Sterimol/B2: 3.63526	Sterimol/B3: 3.63782
Sterimol/B4: 13.1665	Sterimol/L: 19.278

Surface and Volume Properties
Accessible surface: 727.053	Positive charged surface: 429.539	Negative charged surface: 286.135	Volume: 400.875
Hydrophobic surface: 642.101	Hydrophilic surface: 84.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.