MMsINC Database Search


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MMsINC code: MMs01192396

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C24H28N2O2/c1-3-25-17-22(20-6-4-5-7-23(20)25)21(19-10-8-18(2)9-11-19)16-24(27)26-12-14-28-15-13-26/h4-11,17,21H,3,12-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7275 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.28739	SlogP: 4.61682	Reactive groups: 0

Topological Properties
Globularity: 0.224536	Sterimol/B1: 2.48133	Sterimol/B2: 5.17345	Sterimol/B3: 7.4437
Sterimol/B4: 7.4458	Sterimol/L: 15.3888

Surface and Volume Properties
Accessible surface: 673.872	Positive charged surface: 473.493	Negative charged surface: 195.535	Volume: 388.5
Hydrophobic surface: 615.515	Hydrophilic surface: 58.357

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.