MMsINC Database Search


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MMsINC code: MMs00809905

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O=C(NCCCc1ccccc1)CCCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C23H30N2O2/c26-22(24-18-8-14-20-10-3-1-4-11-20)16-7-17-23(27)25-19-9-15-21-12-5-2-6-13-21/h1-6,10-13H,7-9,14-19H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5457 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -3.96357	SlogP: 3.65464	Reactive groups: 0

Topological Properties
Globularity: 0.0208007	Sterimol/B1: 2.11157	Sterimol/B2: 3.61718	Sterimol/B3: 3.62337
Sterimol/B4: 5.13615	Sterimol/L: 26.505

Surface and Volume Properties
Accessible surface: 755.425	Positive charged surface: 508.042	Negative charged surface: 247.384	Volume: 388.875
Hydrophobic surface: 658.891	Hydrophilic surface: 96.534

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.