MMsINC Database Search


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MMsINC code: MMs03069830

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CCc1ccccc1)c1ccc(cc1)CN1CC(CCC1)C(O)=O

InChI:

InChI=1/C21H25NO3/c23-21(24)19-7-4-13-22(16-19)15-18-8-10-20(11-9-18)25-14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-16H2,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7728 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.44078	SlogP: 3.87107	Reactive groups: 0

Topological Properties
Globularity: 0.042799	Sterimol/B1: 2.85567	Sterimol/B2: 2.89467	Sterimol/B3: 4.29507
Sterimol/B4: 6.35038	Sterimol/L: 20.2022

Surface and Volume Properties
Accessible surface: 641.683	Positive charged surface: 424.019	Negative charged surface: 217.664	Volume: 348.25
Hydrophobic surface: 538.34	Hydrophilic surface: 103.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.