MMsINC Database Search


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MMsINC code: MMs00474913

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)N1Cc2c(cccc2)C(CC12CCCC2)C

InChI:

InChI=1/C20H28N2O2/c1-16-14-20(8-4-5-9-20)22(15-17-6-2-3-7-18(16)17)19(23)21-10-12-24-13-11-21/h2-3,6-7,16H,4-5,8-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=297.439 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.30851	SlogP: 4.0272	Reactive groups: 0

Topological Properties
Globularity: 0.180808	Sterimol/B1: 3.43531	Sterimol/B2: 3.81244	Sterimol/B3: 4.5731
Sterimol/B4: 7.90254	Sterimol/L: 11.9765

Surface and Volume Properties
Accessible surface: 525.239	Positive charged surface: 384.415	Negative charged surface: 140.824	Volume: 326.125
Hydrophobic surface: 475.051	Hydrophilic surface: 50.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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.