MMsINC Database Search


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MMsINC code: MMs00931631

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O=C1N(C(=O)C2C1CC(CC2)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H21NO2/c1-10-4-7-14-15(8-10)17(20)18(16(14)19)13-6-5-11(2)12(3)9-13/h5-6,9-10,14-15H,4,7-8H2,1-3H3/t10-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0773 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.57597	SlogP: 3.22904	Reactive groups: 0

Topological Properties
Globularity: 0.0262517	Sterimol/B1: 2.83048	Sterimol/B2: 3.00747	Sterimol/B3: 3.3895
Sterimol/B4: 5.09853	Sterimol/L: 15.8668

Surface and Volume Properties
Accessible surface: 505.65	Positive charged surface: 327.675	Negative charged surface: 177.975	Volume: 274.125
Hydrophobic surface: 424.135	Hydrophilic surface: 81.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.