MMsINC Database Search


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MMsINC code: MMs02861021

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NC(CCNC(=O)CCc1ccccc1)C)CCc1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-18(24-22(26)15-13-20-10-6-3-7-11-20)16-17-23-21(25)14-12-19-8-4-2-5-9-19/h2-11,18H,12-17H2,1H3,(H,23,25)(H,24,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3428 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.88724	SlogP: 3.26294	Reactive groups: 0

Topological Properties
Globularity: 0.0319694	Sterimol/B1: 2.34533	Sterimol/B2: 3.05179	Sterimol/B3: 3.85916
Sterimol/B4: 10.106	Sterimol/L: 21.5947

Surface and Volume Properties
Accessible surface: 709.396	Positive charged surface: 458.505	Negative charged surface: 250.892	Volume: 373.75
Hydrophobic surface: 602.875	Hydrophilic surface: 106.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.