MMsINC Database Search


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MMsINC code: MMs02133390

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C(C1CCN(CC1)C(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO2/c1-15-3-7-17(8-4-15)20(23)18-11-13-22(14-12-18)21(24)19-9-5-16(2)6-10-19/h3-10,18H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0223 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.78097	SlogP: 4.03854	Reactive groups: 0

Topological Properties
Globularity: 0.0606096	Sterimol/B1: 2.87377	Sterimol/B2: 3.37388	Sterimol/B3: 3.95207
Sterimol/B4: 7.22334	Sterimol/L: 18.0907

Surface and Volume Properties
Accessible surface: 594.74	Positive charged surface: 366.553	Negative charged surface: 228.187	Volume: 329.125
Hydrophobic surface: 534.354	Hydrophilic surface: 60.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.