MMsINC Database Search


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MMsINC code: MMs00919916

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C21H26N2O3/c1-20(2)10-15-11-21(3,12-20)13-23(15)19(24)17-9-18(26-22-17)14-6-5-7-16(8-14)25-4/h5-9,15H,10-13H2,1-4H3/t15-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.782 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.08315	SlogP: 4.391	Reactive groups: 0

Topological Properties
Globularity: 0.0746197	Sterimol/B1: 2.48899	Sterimol/B2: 3.02589	Sterimol/B3: 5.9701
Sterimol/B4: 5.97422	Sterimol/L: 17.9726

Surface and Volume Properties
Accessible surface: 613.674	Positive charged surface: 415.892	Negative charged surface: 197.782	Volume: 351.375
Hydrophobic surface: 506.637	Hydrophilic surface: 107.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.