MMsINC Database Search


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MMsINC code: MMs00427947

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H26N2O3/c1-16(9-10-17-6-3-2-4-7-17)22-20(24)18-11-13-23(14-12-18)21(25)19-8-5-15-26-19/h2-8,15-16,18H,9-14H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6621 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.01637	SlogP: 3.26927	Reactive groups: 0

Topological Properties
Globularity: 0.0780052	Sterimol/B1: 1.9928	Sterimol/B2: 2.75732	Sterimol/B3: 6.91904
Sterimol/B4: 7.02445	Sterimol/L: 19.4817

Surface and Volume Properties
Accessible surface: 655.664	Positive charged surface: 413.081	Negative charged surface: 242.583	Volume: 357.5
Hydrophobic surface: 571.654	Hydrophilic surface: 84.01

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

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.