MMsINC Database Search


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MMsINC code: MMs00571286

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

OC(=O)CC(CC(=O)C1Cc2c3c(ccc2NC1)cccc3)(C)C

InChI:

InChI=1/C20H23NO3/c1-20(2,11-19(23)24)10-18(22)14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-12-14/h3-8,14,21H,9-12H2,1-2H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0772 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.32281	SlogP: 3.88407	Reactive groups: 1

Topological Properties
Globularity: 0.0381982	Sterimol/B1: 2.04321	Sterimol/B2: 4.60339	Sterimol/B3: 4.79082
Sterimol/B4: 5.45	Sterimol/L: 17.9992

Surface and Volume Properties
Accessible surface: 567.399	Positive charged surface: 357.986	Negative charged surface: 198.631	Volume: 321.125
Hydrophobic surface: 413.848	Hydrophilic surface: 153.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00571287
CHEMBLOCK-ZINC04708031