MMsINC Database Search


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MMsINC code: MMs01011958

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O=C1C(\C(=N\Cc2ccc(cc2)C)\C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H21NO2/c1-13(2)16-8-10-17(11-9-16)18-19(21(24)20(18)23)22-12-15-6-4-14(3)5-7-15/h4-11,13,18H,12H2,1-3H3/b22-19-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.861 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.27831	SlogP: 4.26142	Reactive groups: 0

Topological Properties
Globularity: 0.0549544	Sterimol/B1: 3.77457	Sterimol/B2: 3.91008	Sterimol/B3: 4.35066
Sterimol/B4: 5.67406	Sterimol/L: 19.1223

Surface and Volume Properties
Accessible surface: 615.548	Positive charged surface: 330.039	Negative charged surface: 269.705	Volume: 330
Hydrophobic surface: 469.208	Hydrophilic surface: 146.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.