MMsINC Database Search


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MMsINC code: MMs00655771

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C21H26N2O2/c1-14-5-7-15(8-6-14)18-9-17(22-25-18)19(24)23-13-21(4)11-16(23)10-20(2,3)12-21/h5-9,16H,10-13H2,1-4H3/t16-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.335 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.50669	SlogP: 4.69082	Reactive groups: 0

Topological Properties
Globularity: 0.071826	Sterimol/B1: 3.70648	Sterimol/B2: 4.12014	Sterimol/B3: 4.5372
Sterimol/B4: 4.97343	Sterimol/L: 17.9316

Surface and Volume Properties
Accessible surface: 602.801	Positive charged surface: 380.244	Negative charged surface: 222.558	Volume: 344.125
Hydrophobic surface: 503.236	Hydrophilic surface: 99.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.