MMsINC Database Search


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MMsINC code: MMs02343931

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)Nc1ccc(OC)cc1)c1cc(N(CC)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8372 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.02833	SlogP: 4.1523	Reactive groups: 0

Topological Properties
Globularity: 0.0546114	Sterimol/B1: 3.44321	Sterimol/B2: 4.28567	Sterimol/B3: 4.41735
Sterimol/B4: 6.08826	Sterimol/L: 18.5365

Surface and Volume Properties
Accessible surface: 593.167	Positive charged surface: 407.373	Negative charged surface: 185.795	Volume: 316.625
Hydrophobic surface: 475.673	Hydrophilic surface: 117.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.