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MMsINC code: MMs03027727

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C(=O)c1ccccc1)C1CC23C(CC1)(CCCC2)CN(C3)C

InChI:

InChI=1/C20H27NO2/c1-21-14-19-10-5-6-11-20(19,15-21)13-17(9-12-19)23-18(22)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3/t17-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9644 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.05209	SlogP: 3.8881	Reactive groups: 0

Topological Properties
Globularity: 0.106172	Sterimol/B1: 2.03639	Sterimol/B2: 4.0011	Sterimol/B3: 4.19898
Sterimol/B4: 7.63181	Sterimol/L: 15.6508

Surface and Volume Properties
Accessible surface: 556.03	Positive charged surface: 404.615	Negative charged surface: 151.415	Volume: 321
Hydrophobic surface: 522.388	Hydrophilic surface: 33.642

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

MMs03027728
PUBCHEM-ZINC03631555