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MMsINC code: MMs02162316

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

OC(=O)CC1(CCCCC1)CC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C21H30N2O3/c24-19(15-21(16-20(25)26)11-3-1-4-12-21)22-17-7-9-18(10-8-17)23-13-5-2-6-14-23/h7-10H,1-6,11-16H2,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.505 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.70404	SlogP: 4.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0394545	Sterimol/B1: 2.51623	Sterimol/B2: 3.62482	Sterimol/B3: 3.96221
Sterimol/B4: 7.31757	Sterimol/L: 18.5095

Surface and Volume Properties
Accessible surface: 627.3	Positive charged surface: 456.179	Negative charged surface: 171.121	Volume: 355.5
Hydrophobic surface: 507.066	Hydrophilic surface: 120.234

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02162317
MAYBRIDGE-ZINC03873574