MMsINC Database Search


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MMsINC code: MMs00227983

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(NC(CC=C)(CC=C)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C21H23NO/c1-4-14-21(15-5-2,19-12-7-6-8-13-19)22-20(23)18-11-9-10-17(3)16-18/h4-13,16H,1-2,14-15H2,3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.621 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.15603	SlogP: 5.08402	Reactive groups: 0

Topological Properties
Globularity: 0.199973	Sterimol/B1: 3.94582	Sterimol/B2: 4.85949	Sterimol/B3: 4.9893
Sterimol/B4: 5.51799	Sterimol/L: 15.4631

Surface and Volume Properties
Accessible surface: 576.002	Positive charged surface: 328.017	Negative charged surface: 247.984	Volume: 330.375
Hydrophobic surface: 490.916	Hydrophilic surface: 85.086

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