MMsINC Database Search


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MMsINC code: MMs03625084

Type: Neutral
Formula: C₂₁H₃₂N₂O₃

SMILES:

O(C)c1cc(OC)ccc1CN(C(=O)NC1CCCCC1)C1CCCC1

InChI:

InChI=1/C21H32N2O3/c1-25-19-13-12-16(20(14-19)26-2)15-23(18-10-6-7-11-18)21(24)22-17-8-4-3-5-9-17/h12-14,17-18H,3-11,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.627 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -3.79406	SlogP: 4.7571	Reactive groups: 0

Topological Properties
Globularity: 0.0991215	Sterimol/B1: 2.28335	Sterimol/B2: 2.73342	Sterimol/B3: 5.40265
Sterimol/B4: 9.21897	Sterimol/L: 15.9716

Surface and Volume Properties
Accessible surface: 617.633	Positive charged surface: 500.098	Negative charged surface: 117.534	Volume: 373.5
Hydrophobic surface: 584.457	Hydrophilic surface: 33.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.