MMsINC Database Search


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MMsINC code: MMs03508743

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)CCCCCC

InChI:

InChI=1/C21H26N2O2/c1-2-3-4-8-11-21(24)23-22-16-18-12-14-20(15-13-18)25-17-19-9-6-5-7-10-19/h5-7,9-10,12-16H,2-4,8,11,17H2,1H3,(H,23,24)/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5998 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.85854	SlogP: 4.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0152258	Sterimol/B1: 2.07707	Sterimol/B2: 3.61667	Sterimol/B3: 3.61879
Sterimol/B4: 7.13966	Sterimol/L: 25.2737

Surface and Volume Properties
Accessible surface: 707.341	Positive charged surface: 473.69	Negative charged surface: 233.651	Volume: 360.125
Hydrophobic surface: 590.99	Hydrophilic surface: 116.351

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.