MMsINC Database Search


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MMsINC code: MMs00611357

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C1(CCCC1)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H25NO2/c1-16-5-7-17(8-6-16)20(23)22-15-21(13-3-4-14-21)18-9-11-19(24-2)12-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4846 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.21662	SlogP: 4.24542	Reactive groups: 0

Topological Properties
Globularity: 0.121986	Sterimol/B1: 2.52034	Sterimol/B2: 5.06051	Sterimol/B3: 5.77647
Sterimol/B4: 7.38428	Sterimol/L: 14.8072

Surface and Volume Properties
Accessible surface: 594.421	Positive charged surface: 397.836	Negative charged surface: 196.585	Volume: 336.875
Hydrophobic surface: 552.017	Hydrophilic surface: 42.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.