MMsINC Database Search


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MMsINC code: MMs01484389

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C21H21NO3/c1-3-14(2)22-19(23)13-25-21(24)20-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)20/h4-12,14H,3,13H2,1-2H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7664 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.55113	SlogP: 4.0645	Reactive groups: 0

Topological Properties
Globularity: 0.0455606	Sterimol/B1: 3.44281	Sterimol/B2: 3.97379	Sterimol/B3: 4.44027
Sterimol/B4: 7.67058	Sterimol/L: 15.9635

Surface and Volume Properties
Accessible surface: 618.165	Positive charged surface: 350.579	Negative charged surface: 246.248	Volume: 335.125
Hydrophobic surface: 506.078	Hydrophilic surface: 112.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.