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MMsINC code: MMs03462932

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

OC1C2(CC(=O)CC1(CN(C2)CC(C)C)CO)Cc1ccccc1

InChI:

InChI=1/C20H29NO3/c1-15(2)11-21-12-19(8-16-6-4-3-5-7-16)9-17(23)10-20(13-21,14-22)18(19)24/h3-7,15,18,22,24H,8-14H2,1-2H3/t18-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8875 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -1.93812	SlogP: 1.88957	Reactive groups: 0

Topological Properties
Globularity: 0.204548	Sterimol/B1: 2.81334	Sterimol/B2: 3.46553	Sterimol/B3: 5.23046
Sterimol/B4: 7.88624	Sterimol/L: 13.03

Surface and Volume Properties
Accessible surface: 553.72	Positive charged surface: 387.994	Negative charged surface: 165.725	Volume: 334.375
Hydrophobic surface: 420.362	Hydrophilic surface: 133.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03462933
PUBCHEM-ZINC05962671