MMsINC Database Search


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MMsINC code: MMs00843108

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O(C)c1ccccc1CN1CC(CC1=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H26N2O3/c1-24-17-10-6-5-7-14(17)12-21-13-15(11-18(21)22)19(23)20-16-8-3-2-4-9-16/h5-7,10,15-16H,2-4,8-9,11-13H2,1H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1238 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -2.90635	SlogP: 2.759	Reactive groups: 0

Topological Properties
Globularity: 0.0936828	Sterimol/B1: 2.49138	Sterimol/B2: 3.42916	Sterimol/B3: 4.90001
Sterimol/B4: 7.43678	Sterimol/L: 16.7192

Surface and Volume Properties
Accessible surface: 605.189	Positive charged surface: 461.8	Negative charged surface: 143.389	Volume: 332.5
Hydrophobic surface: 537.128	Hydrophilic surface: 68.061

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.