MMsINC Database Search


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MMsINC code: MMs03817151

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(NC(C(=O)NC(CC)C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-4-15(2)22-20(24)16(3)23-21(25)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16,19H,4H2,1-3H3,(H,22,24)(H,23,25)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7759 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.59091	SlogP: 3.2379	Reactive groups: 0

Topological Properties
Globularity: 0.132651	Sterimol/B1: 2.19	Sterimol/B2: 4.53584	Sterimol/B3: 6.0803
Sterimol/B4: 6.49647	Sterimol/L: 16.4422

Surface and Volume Properties
Accessible surface: 643.676	Positive charged surface: 399.264	Negative charged surface: 244.412	Volume: 355.125
Hydrophobic surface: 534.149	Hydrophilic surface: 109.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.