MMsINC Database Search


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MMsINC code: MMs03814396

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5273 kcal/mol

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

Topological Properties
Globularity: 0.0996612	Sterimol/B1: 2.78266	Sterimol/B2: 3.49437	Sterimol/B3: 4.46318
Sterimol/B4: 8.45039	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 630.828	Positive charged surface: 393.404	Negative charged surface: 237.423	Volume: 354.75
Hydrophobic surface: 514.845	Hydrophilic surface: 115.983

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.