MMsINC Database Search


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MMsINC code: MMs01508463

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)C2C1CCCC2

InChI:

InChI=1/C18H22N2O3/c1-12-6-8-13(9-7-12)10-19-16(21)11-20-17(22)14-4-2-3-5-15(14)18(20)23/h6-9,14-15H,2-5,10-11H2,1H3,(H,19,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6685 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.70344	SlogP: 2.05282	Reactive groups: 0

Topological Properties
Globularity: 0.0328263	Sterimol/B1: 2.87695	Sterimol/B2: 3.66046	Sterimol/B3: 4.01785
Sterimol/B4: 4.01838	Sterimol/L: 18.9456

Surface and Volume Properties
Accessible surface: 590.724	Positive charged surface: 388.919	Negative charged surface: 201.806	Volume: 307.125
Hydrophobic surface: 466.655	Hydrophilic surface: 124.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.