MMsINC Database Search


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MMsINC code: MMs02674106

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(N(C)C1CCCCC1)Nc1c(cccc1CC)CC

InChI:

InChI=1/C18H28N2O/c1-4-14-10-9-11-15(5-2)17(14)19-18(21)20(3)16-12-7-6-8-13-16/h9-11,16H,4-8,12-13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5953 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -4.14472	SlogP: 4.60774	Reactive groups: 0

Topological Properties
Globularity: 0.104236	Sterimol/B1: 2.48998	Sterimol/B2: 2.99036	Sterimol/B3: 4.58189
Sterimol/B4: 9.17341	Sterimol/L: 15.0443

Surface and Volume Properties
Accessible surface: 555.39	Positive charged surface: 405.015	Negative charged surface: 150.375	Volume: 313.875
Hydrophobic surface: 495.903	Hydrophilic surface: 59.487

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