MMsINC Database Search


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MMsINC code: MMs00643951

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O=C(NC1CCCCCC1)c1ccc(cc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C22H32N2O2/c25-21(23-19-9-5-1-2-6-10-19)17-13-15-18(16-14-17)22(26)24-20-11-7-3-4-8-12-20/h13-16,19-20H,1-12H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2905 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -5.64986	SlogP: 4.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0315807	Sterimol/B1: 2.4201	Sterimol/B2: 3.67104	Sterimol/B3: 3.72033
Sterimol/B4: 6.01787	Sterimol/L: 20.7286

Surface and Volume Properties
Accessible surface: 655.966	Positive charged surface: 460.957	Negative charged surface: 195.009	Volume: 373.5
Hydrophobic surface: 590.903	Hydrophilic surface: 65.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.