MMsINC Database Search


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MMsINC code: MMs02860227

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

OC(=O)C(C(CC)C)(CCN(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H27NO2/c1-5-15(2)20(19(22)23,13-14-21(3)4)18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,5,13-14H2,1-4H3,(H,22,23)/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.619 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.01528	SlogP: 4.16	Reactive groups: 0

Topological Properties
Globularity: 0.187706	Sterimol/B1: 2.18458	Sterimol/B2: 3.79276	Sterimol/B3: 4.25322
Sterimol/B4: 9.98884	Sterimol/L: 13.2689

Surface and Volume Properties
Accessible surface: 548.215	Positive charged surface: 378.569	Negative charged surface: 160.124	Volume: 323.75
Hydrophobic surface: 450.956	Hydrophilic surface: 97.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.