MMsINC Database Search


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MMsINC code: MMs01378640

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

o1cccc1C(N(C)C)CNC(=O)C1(CC1)c1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-20(2)15(16-9-6-12-22-16)13-19-17(21)18(10-11-18)14-7-4-3-5-8-14/h3-9,12,15H,10-11,13H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2639 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.31134	SlogP: 2.8258	Reactive groups: 0

Topological Properties
Globularity: 0.150062	Sterimol/B1: 2.01497	Sterimol/B2: 3.28855	Sterimol/B3: 5.08493
Sterimol/B4: 8.16119	Sterimol/L: 13.8725

Surface and Volume Properties
Accessible surface: 559.867	Positive charged surface: 353.984	Negative charged surface: 205.883	Volume: 307.875
Hydrophobic surface: 493.317	Hydrophilic surface: 66.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01378641
ENAMINE-ZINC03334092