MMsINC Database Search


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MMsINC code: MMs00326902

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CCN(CC1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H27N3O3/c1-25-17-7-5-6-15(14-17)18(23)20-16-8-12-22(13-9-16)19(24)21-10-3-2-4-11-21/h5-7,14,16H,2-4,8-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4949 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -2.68973	SlogP: 2.4953	Reactive groups: 0

Topological Properties
Globularity: 0.0373484	Sterimol/B1: 2.75969	Sterimol/B2: 3.59487	Sterimol/B3: 4.05326
Sterimol/B4: 5.74097	Sterimol/L: 19.9673

Surface and Volume Properties
Accessible surface: 622.122	Positive charged surface: 466.072	Negative charged surface: 156.05	Volume: 342.5
Hydrophobic surface: 547.109	Hydrophilic surface: 75.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.