MMsINC Database Search


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MMsINC code: MMs03877928

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C1CC(C\C(=N\CCc2ccccc2)\C1)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO/c1-16-7-9-18(10-8-16)19-13-20(15-21(23)14-19)22-12-11-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/b22-20-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4977 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -4.14983	SlogP: 4.51529	Reactive groups: 0

Topological Properties
Globularity: 0.0451506	Sterimol/B1: 3.21667	Sterimol/B2: 3.29326	Sterimol/B3: 3.59783
Sterimol/B4: 5.37863	Sterimol/L: 19.5776

Surface and Volume Properties
Accessible surface: 594.368	Positive charged surface: 363.5	Negative charged surface: 230.867	Volume: 323.75
Hydrophobic surface: 540.098	Hydrophilic surface: 54.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03877929
PUBCHEM-ZINC06857681