MMsINC Database Search


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MMsINC code: MMs02638436

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)Nc1nc(ccc1)C)CC

InChI:

InChI=1/C18H20N2O3/c1-3-23-18(22)15(12-14-9-5-4-6-10-14)17(21)20-16-11-7-8-13(2)19-16/h4-11,15H,3,12H2,1-2H3,(H,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5163 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.27471	SlogP: 2.75049	Reactive groups: 0

Topological Properties
Globularity: 0.0743577	Sterimol/B1: 2.3009	Sterimol/B2: 3.59743	Sterimol/B3: 3.76151
Sterimol/B4: 8.56972	Sterimol/L: 16.3214

Surface and Volume Properties
Accessible surface: 594.946	Positive charged surface: 375.541	Negative charged surface: 219.405	Volume: 307.25
Hydrophobic surface: 506.649	Hydrophilic surface: 88.297

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.