MMsINC Database Search


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MMsINC code: MMs00026819

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC#C)C1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-2-10-23-14-8-9-20-16(12-14)17(21)19-15(18(20)22)11-13-6-4-3-5-7-13/h1,3-7,14-16H,8-12H2,(H,19,21)/t14-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.228 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.42157	SlogP: 0.736878	Reactive groups: 0

Topological Properties
Globularity: 0.107674	Sterimol/B1: 2.077	Sterimol/B2: 2.33784	Sterimol/B3: 6.22307
Sterimol/B4: 6.67507	Sterimol/L: 15.9605

Surface and Volume Properties
Accessible surface: 558.693	Positive charged surface: 316.791	Negative charged surface: 241.903	Volume: 305.25
Hydrophobic surface: 444.019	Hydrophilic surface: 114.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.