MMsINC Database Search


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MMsINC code: MMs00149819

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(O)c1nc2c(n1CC)cccc2)C(C)(C)C

InChI:

InChI=1/C24H32N2O2/c1-8-26-19-12-10-9-11-18(19)25-22(26)20(27)15-13-16(23(2,3)4)21(28)17(14-15)24(5,6)7/h9-14,20,27-28H,8H2,1-7H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.049 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -6.44685	SlogP: 5.8004	Reactive groups: 0

Topological Properties
Globularity: 0.172714	Sterimol/B1: 3.1194	Sterimol/B2: 3.72223	Sterimol/B3: 5.75579
Sterimol/B4: 8.3505	Sterimol/L: 14.2336

Surface and Volume Properties
Accessible surface: 656.05	Positive charged surface: 417.578	Negative charged surface: 238.471	Volume: 399.5
Hydrophobic surface: 471.759	Hydrophilic surface: 184.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.