MMsINC Database Search


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MMsINC code: MMs02754375

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(CC)C)C

InChI:

InChI=1/C21H21NO2/c1-4-14(2)15-9-11-16(12-10-15)20-13-18(21(23)24-3)17-7-5-6-8-19(17)22-20/h5-14H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7396 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.76991	SlogP: 5.2019	Reactive groups: 0

Topological Properties
Globularity: 0.0298156	Sterimol/B1: 2.37516	Sterimol/B2: 4.87089	Sterimol/B3: 5.89506
Sterimol/B4: 6.38262	Sterimol/L: 17.0494

Surface and Volume Properties
Accessible surface: 601.091	Positive charged surface: 379.325	Negative charged surface: 209.286	Volume: 326.125
Hydrophobic surface: 505.988	Hydrophilic surface: 95.103

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.