MMsINC Database Search


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MMsINC code: MMs00845828

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C(NC1CCCC1)C1(N(C(=O)C)c2ccc(cc2)C)CCCCC1

InChI:

InChI=1/C21H30N2O2/c1-16-10-12-19(13-11-16)23(17(2)24)21(14-6-3-7-15-21)20(25)22-18-8-4-5-9-18/h10-13,18H,3-9,14-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.455 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.56189	SlogP: 4.10962	Reactive groups: 0

Topological Properties
Globularity: 0.274618	Sterimol/B1: 2.25115	Sterimol/B2: 3.57293	Sterimol/B3: 5.97453
Sterimol/B4: 9.70191	Sterimol/L: 13.0744

Surface and Volume Properties
Accessible surface: 576.832	Positive charged surface: 402.605	Negative charged surface: 174.227	Volume: 351.5
Hydrophobic surface: 535.772	Hydrophilic surface: 41.06

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.