MMsINC Database Search


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MMsINC code: MMs00243604

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C1N(C=CC=C1NC(=O)CCC1CCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2/c1-16-8-10-18(11-9-16)15-23-14-4-7-19(21(23)25)22-20(24)13-12-17-5-2-3-6-17/h4,7-11,14,17H,2-3,5-6,12-13,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9042 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.74748	SlogP: 4.08782	Reactive groups: 0

Topological Properties
Globularity: 0.0581915	Sterimol/B1: 2.03986	Sterimol/B2: 2.66297	Sterimol/B3: 4.75722
Sterimol/B4: 9.54031	Sterimol/L: 16.6696

Surface and Volume Properties
Accessible surface: 638.906	Positive charged surface: 443.237	Negative charged surface: 195.669	Volume: 348.5
Hydrophobic surface: 571.476	Hydrophilic surface: 67.43

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.