MMsINC Database Search


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MMsINC code: MMs02195459

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(C(O)CNc1cc(ccc1)C)CNc1cc(ccc1)C

InChI:

InChI=1/C18H24N2O2/c1-13-5-3-7-15(9-13)19-11-17(21)18(22)12-20-16-8-4-6-14(2)10-16/h3-10,17-22H,11-12H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1477 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.3149	SlogP: 2.54924	Reactive groups: 0

Topological Properties
Globularity: 0.0153393	Sterimol/B1: 2.16717	Sterimol/B2: 3.30444	Sterimol/B3: 3.5219
Sterimol/B4: 5.65158	Sterimol/L: 20.4408

Surface and Volume Properties
Accessible surface: 600.283	Positive charged surface: 385.874	Negative charged surface: 214.409	Volume: 314.625
Hydrophobic surface: 503.558	Hydrophilic surface: 96.725

Pharmacophoric Properties
Hydrogen bond donors: 4	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.