MMsINC Database Search


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MMsINC code: MMs00589383

Type: Neutral
Formula: C₁₅H₂₈N₂O

SMILES:

O=C(N(C)C/1CCCC\C\1=C/C(C)C)NC(C)C

InChI:

InChI=1/C15H28N2O/c1-11(2)10-13-8-6-7-9-14(13)17(5)15(18)16-12(3)4/h10-12,14H,6-9H2,1-5H3,(H,16,18)/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9892 kcal/mol

Physical Properties
Molecular Weight: 252.402 g/mol	logS: -2.96894	SlogP: 3.5612	Reactive groups: 0

Topological Properties
Globularity: 0.130913	Sterimol/B1: 2.23171	Sterimol/B2: 2.44036	Sterimol/B3: 4.90335
Sterimol/B4: 8.52623	Sterimol/L: 13.1368

Surface and Volume Properties
Accessible surface: 529.048	Positive charged surface: 400.031	Negative charged surface: 129.017	Volume: 281.375
Hydrophobic surface: 418.257	Hydrophilic surface: 110.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.