MMsINC Database Search


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MMsINC code: MMs02250607

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC1Cc2c(cccc2)C1Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C18H20N2O2/c1-20(2)18(22)12-7-9-14(10-8-12)19-17-15-6-4-3-5-13(15)11-16(17)21/h3-10,16-17,19,21H,11H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.599 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.97071	SlogP: 2.55407	Reactive groups: 0

Topological Properties
Globularity: 0.053725	Sterimol/B1: 3.16696	Sterimol/B2: 3.9587	Sterimol/B3: 4.41481
Sterimol/B4: 5.80299	Sterimol/L: 16.3509

Surface and Volume Properties
Accessible surface: 546.389	Positive charged surface: 374.356	Negative charged surface: 172.034	Volume: 295.875
Hydrophobic surface: 445.912	Hydrophilic surface: 100.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.