MMsINC Database Search


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MMsINC code: MMs03278496

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

Oc1c(C)c(ccc1C(CC(=O)NC(CC)C)c1ccccc1)C

InChI:

InChI=1/C21H27NO2/c1-5-15(3)22-20(23)13-19(17-9-7-6-8-10-17)18-12-11-14(2)16(4)21(18)24/h6-12,15,19,24H,5,13H2,1-4H3,(H,22,23)/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5182 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -4.24549	SlogP: 4.44574	Reactive groups: 0

Topological Properties
Globularity: 0.129423	Sterimol/B1: 2.29231	Sterimol/B2: 3.69822	Sterimol/B3: 4.55918
Sterimol/B4: 9.95529	Sterimol/L: 15.728

Surface and Volume Properties
Accessible surface: 616.731	Positive charged surface: 406.314	Negative charged surface: 210.417	Volume: 346.25
Hydrophobic surface: 514.747	Hydrophilic surface: 101.984

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