MMsINC Database Search


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MMsINC code: MMs00986613

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(CCCC(=O)NCCCC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H24N2O3/c1-3-4-11-19-17(21)10-7-12-23-16-13-18(22)20(2)15-9-6-5-8-14(15)16/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1263 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.49607	SlogP: 2.717	Reactive groups: 0

Topological Properties
Globularity: 0.00856399	Sterimol/B1: 2.37698	Sterimol/B2: 2.38395	Sterimol/B3: 4.59259
Sterimol/B4: 5.82101	Sterimol/L: 20.7394

Surface and Volume Properties
Accessible surface: 626.104	Positive charged surface: 454.8	Negative charged surface: 171.304	Volume: 319.875
Hydrophobic surface: 511.399	Hydrophilic surface: 114.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.