MMsINC Database Search


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MMsINC code: MMs01754968

Type: Neutral
Formula: C₂₁H₃₁NO₂

SMILES:

O1CCC(CC1C(C)C)(CC(=O)N1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H31NO2/c1-16(2)19-14-21(10-13-24-19,18-8-6-17(3)7-9-18)15-20(23)22-11-4-5-12-22/h6-9,16,19H,4-5,10-15H2,1-3H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0896 kcal/mol

Physical Properties
Molecular Weight: 329.484 g/mol	logS: -3.5696	SlogP: 4.08032	Reactive groups: 0

Topological Properties
Globularity: 0.289921	Sterimol/B1: 2.46221	Sterimol/B2: 3.56445	Sterimol/B3: 5.71558
Sterimol/B4: 9.55801	Sterimol/L: 14.5846

Surface and Volume Properties
Accessible surface: 608.33	Positive charged surface: 456.884	Negative charged surface: 151.446	Volume: 351.875
Hydrophobic surface: 557.55	Hydrophilic surface: 50.78

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.