MMsINC Database Search


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MMsINC code: MMs00115849

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NC1CCCCCC1)c1ccccc1C

InChI:

InChI=1/C21H30N2O2/c1-16-8-6-7-11-19(16)21(25)23-14-12-17(13-15-23)20(24)22-18-9-4-2-3-5-10-18/h6-8,11,17-18H,2-5,9-10,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3864 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.36673	SlogP: 3.68622	Reactive groups: 0

Topological Properties
Globularity: 0.109093	Sterimol/B1: 2.02989	Sterimol/B2: 3.8939	Sterimol/B3: 5.76722
Sterimol/B4: 6.74823	Sterimol/L: 16.9279

Surface and Volume Properties
Accessible surface: 617.319	Positive charged surface: 442.704	Negative charged surface: 174.615	Volume: 356.875
Hydrophobic surface: 560.523	Hydrophilic surface: 56.796

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.