MMsINC Database Search


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MMsINC code: MMs02673983

Type: Neutral
Formula: C₁₇H₂₈N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N(CC(C)C)CC(C)C

InChI:

InChI=1/C17H28N2O/c1-12(2)10-19(11-13(3)4)17(20)18-16-8-7-14(5)15(6)9-16/h7-9,12-13H,10-11H2,1-6H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9858 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -3.73154	SlogP: 4.44934	Reactive groups: 0

Topological Properties
Globularity: 0.116849	Sterimol/B1: 3.11857	Sterimol/B2: 4.11194	Sterimol/B3: 4.8798
Sterimol/B4: 6.82376	Sterimol/L: 14.5617

Surface and Volume Properties
Accessible surface: 561.403	Positive charged surface: 378.527	Negative charged surface: 182.876	Volume: 305.375
Hydrophobic surface: 465.468	Hydrophilic surface: 95.935

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.