MMsINC Database Search


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MMsINC code: MMs02337326

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(N(C)c1ccccc1)CC(CC(=O)N(C)c1ccccc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.355 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.36747	SlogP: 4.1188	Reactive groups: 0

Topological Properties
Globularity: 0.0595942	Sterimol/B1: 2.26243	Sterimol/B2: 3.62392	Sterimol/B3: 4.67393
Sterimol/B4: 4.93016	Sterimol/L: 18.9251

Surface and Volume Properties
Accessible surface: 623.708	Positive charged surface: 419.211	Negative charged surface: 204.497	Volume: 351.5
Hydrophobic surface: 572.378	Hydrophilic surface: 51.33

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.