MMsINC Database Search


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MMsINC code: MMs02703484

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO2/c1-15(2)21(23)19-14-22(20-7-5-4-6-18(19)20)12-13-24-17-10-8-16(3)9-11-17/h4-11,14-15H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9522 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.60324	SlogP: 5.13382	Reactive groups: 0

Topological Properties
Globularity: 0.0841039	Sterimol/B1: 2.42345	Sterimol/B2: 4.34497	Sterimol/B3: 5.42382
Sterimol/B4: 7.66411	Sterimol/L: 17.1394

Surface and Volume Properties
Accessible surface: 624.393	Positive charged surface: 376.817	Negative charged surface: 241.83	Volume: 335.625
Hydrophobic surface: 548.669	Hydrophilic surface: 75.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.