MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03452282

Type: Neutral
Formula: C₂₄H₃₄N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCC(=O)NCCc1ncccc1)C(C)(C)C

InChI:

InChI=1/C24H34N2O2/c1-23(2,3)19-15-17(16-20(22(19)28)24(4,5)6)10-11-21(27)26-14-12-18-9-7-8-13-25-18/h7-9,13,15-16,28H,10-12,14H2,1-6H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.018 kcal/mol

Physical Properties
Molecular Weight: 382.548 g/mol	logS: -5.24886	SlogP: 4.67364	Reactive groups: 0

Topological Properties
Globularity: 0.0447625	Sterimol/B1: 2.44226	Sterimol/B2: 3.14991	Sterimol/B3: 4.18849
Sterimol/B4: 9.74393	Sterimol/L: 19.724

Surface and Volume Properties
Accessible surface: 727.237	Positive charged surface: 504.939	Negative charged surface: 222.298	Volume: 410.875
Hydrophobic surface: 556.278	Hydrophilic surface: 170.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.