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MMsINC code: MMs01306063

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O1CCN(CC1)C(C(NC(=O)Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-17(22-20(24)16-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)23-12-14-25-15-13-23/h2-11,17,21H,12-16H2,1H3,(H,22,24)/t17-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.066 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.87696	SlogP: 2.90277	Reactive groups: 0

Topological Properties
Globularity: 0.0998744	Sterimol/B1: 2.03027	Sterimol/B2: 5.3584	Sterimol/B3: 5.43482
Sterimol/B4: 6.92043	Sterimol/L: 16.8488

Surface and Volume Properties
Accessible surface: 614.161	Positive charged surface: 424.079	Negative charged surface: 190.083	Volume: 349
Hydrophobic surface: 560.96	Hydrophilic surface: 53.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01306064
ENAMINE-ZINC03206221