MMsINC Database Search


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MMsINC code: MMs00129306

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCCC1CN(CC1=Cc2c(NC1=O)cc(cc2)C)C(=O)C

InChI:

InChI=1/C18H22N2O3/c1-12-5-6-14-9-15(18(22)19-17(14)8-12)10-20(13(2)21)11-16-4-3-7-23-16/h5-6,8-9,16H,3-4,7,10-11H2,1-2H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9626 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.46766	SlogP: 2.35802	Reactive groups: 0

Topological Properties
Globularity: 0.0681605	Sterimol/B1: 2.79273	Sterimol/B2: 3.3821	Sterimol/B3: 4.28649
Sterimol/B4: 6.25445	Sterimol/L: 16.4752

Surface and Volume Properties
Accessible surface: 562.235	Positive charged surface: 384.526	Negative charged surface: 177.709	Volume: 309
Hydrophobic surface: 469.549	Hydrophilic surface: 92.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.