MMsINC Database Search


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MMsINC code: MMs00617204

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CC(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1C)C

InChI:

InChI=1/C20H27NO2/c1-12-3-4-18(13(2)5-12)23-11-19(22)21-20-16-7-14-6-15(9-16)10-17(20)8-14/h3-5,14-17,20H,6-11H2,1-2H3,(H,21,22)/t14-,15+,16-,17+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2589 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.94326	SlogP: 3.62314	Reactive groups: 0

Topological Properties
Globularity: 0.0494316	Sterimol/B1: 2.88719	Sterimol/B2: 3.8506	Sterimol/B3: 4.03285
Sterimol/B4: 5.85639	Sterimol/L: 17.5399

Surface and Volume Properties
Accessible surface: 579.736	Positive charged surface: 417.934	Negative charged surface: 161.803	Volume: 322.125
Hydrophobic surface: 541.788	Hydrophilic surface: 37.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.