MMsINC Database Search


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MMsINC code: MMs01179167

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1C(CCC1=O)C(=O)N(Cc1cc2c(nc1)cccc2)CCCC

InChI:

InChI=1/C19H22N2O3/c1-2-3-10-21(19(23)17-8-9-18(22)24-17)13-14-11-15-6-4-5-7-16(15)20-12-14/h4-7,11-12,17H,2-3,8-10,13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6964 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.69846	SlogP: 3.3355	Reactive groups: 0

Topological Properties
Globularity: 0.0641903	Sterimol/B1: 2.10228	Sterimol/B2: 3.12375	Sterimol/B3: 3.75812
Sterimol/B4: 9.39806	Sterimol/L: 15.569

Surface and Volume Properties
Accessible surface: 571.553	Positive charged surface: 362.522	Negative charged surface: 205.005	Volume: 320.125
Hydrophobic surface: 425.084	Hydrophilic surface: 146.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.