MMsINC Database Search


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MMsINC code: MMs01481123

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NCCC(C)C

InChI:

InChI=1/C19H23NO3/c1-14(2)10-11-20-18(21)13-23-19(22)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14H,10-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8835 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -5.43795	SlogP: 3.08777	Reactive groups: 1

Topological Properties
Globularity: 0.0342807	Sterimol/B1: 2.66687	Sterimol/B2: 3.94111	Sterimol/B3: 4.04161
Sterimol/B4: 5.78958	Sterimol/L: 19.5011

Surface and Volume Properties
Accessible surface: 617.761	Positive charged surface: 398.21	Negative charged surface: 211.506	Volume: 320
Hydrophobic surface: 492.448	Hydrophilic surface: 125.313

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.