MMsINC Database Search


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MMsINC code: MMs00919262

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCCN(CCCC)CC

InChI:

InChI=1/C19H27N3O3/c1-3-5-11-22(4-2)12-10-20-17(23)13-15-14-8-6-7-9-16(14)21-18(15)19(24)25/h6-9,21H,3-5,10-13H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.763 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.274	SlogP: 2.64677	Reactive groups: 0

Topological Properties
Globularity: 0.0909364	Sterimol/B1: 2.46287	Sterimol/B2: 3.70097	Sterimol/B3: 5.92031
Sterimol/B4: 7.5506	Sterimol/L: 17.7237

Surface and Volume Properties
Accessible surface: 668.521	Positive charged surface: 463.577	Negative charged surface: 201.308	Volume: 347.625
Hydrophobic surface: 471.712	Hydrophilic surface: 196.809

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.