MMsINC Database Search


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MMsINC code: MMs02159258

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-3-16(13-7-5-4-6-8-13)18(22)20-19-17(21)14-9-11-15(23-2)12-10-14/h4-12,16H,3H2,1-2H3,(H,19,21)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6761 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.41224	SlogP: 2.65	Reactive groups: 0

Topological Properties
Globularity: 0.0349297	Sterimol/B1: 2.17427	Sterimol/B2: 2.6469	Sterimol/B3: 4.31288
Sterimol/B4: 7.18852	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 594.132	Positive charged surface: 367.759	Negative charged surface: 226.373	Volume: 307.75
Hydrophobic surface: 475.878	Hydrophilic surface: 118.254

Pharmacophoric Properties
Hydrogen bond donors: 2	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.