MMsINC Database Search


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MMsINC code: MMs02569800

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NCC(=O)Nc1ccc(cc1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.545 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.54864	SlogP: 3.08617	Reactive groups: 0

Topological Properties
Globularity: 0.0195389	Sterimol/B1: 2.40282	Sterimol/B2: 3.82025	Sterimol/B3: 5.4008
Sterimol/B4: 5.67232	Sterimol/L: 18.4051

Surface and Volume Properties
Accessible surface: 601.297	Positive charged surface: 406.992	Negative charged surface: 194.305	Volume: 309
Hydrophobic surface: 494.852	Hydrophilic surface: 106.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.