MMsINC Database Search


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MMsINC code: MMs02302989

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

OC(C(Nc1ccc(N(CC)CC)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H28N2O/c1-3-26(4-2)22-17-15-21(16-18-22)25-23(19-11-7-5-8-12-19)24(27)20-13-9-6-10-14-20/h5-18,23-25,27H,3-4H2,1-2H3/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.054 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -5.09643	SlogP: 5.6106	Reactive groups: 0

Topological Properties
Globularity: 0.148501	Sterimol/B1: 3.11733	Sterimol/B2: 5.13719	Sterimol/B3: 5.40878
Sterimol/B4: 8.72574	Sterimol/L: 13.4998

Surface and Volume Properties
Accessible surface: 660.067	Positive charged surface: 410.414	Negative charged surface: 249.653	Volume: 385.875
Hydrophobic surface: 569.092	Hydrophilic surface: 90.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.