MMsINC Database Search


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MMsINC code: MMs02728033

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C26H24N2O3/c1-17(2)31-20-13-11-18(12-14-20)25-16-23(22-9-4-5-10-24(22)28-25)26(29)27-19-7-6-8-21(15-19)30-3/h4-17H,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.076 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -7.09377	SlogP: 5.9499	Reactive groups: 0

Topological Properties
Globularity: 0.0213068	Sterimol/B1: 2.44099	Sterimol/B2: 3.78328	Sterimol/B3: 4.10531
Sterimol/B4: 10.4752	Sterimol/L: 20.3467

Surface and Volume Properties
Accessible surface: 729.447	Positive charged surface: 446.196	Negative charged surface: 271.613	Volume: 405.25
Hydrophobic surface: 621.613	Hydrophilic surface: 107.834

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.