MMsINC Database Search


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MMsINC code: MMs00752847

Type: Neutral
Formula: C₁₅H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)NC(CCC=C(C)C)C

InChI:

InChI=1/C15H28N2O/c1-12(2)8-7-9-13(3)16-15(18)17-14-10-5-4-6-11-14/h8,13-14H,4-7,9-11H2,1-3H3,(H2,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.90817 kcal/mol

Physical Properties
Molecular Weight: 252.402 g/mol	logS: -3.2703	SlogP: 3.7532	Reactive groups: 1

Topological Properties
Globularity: 0.0646477	Sterimol/B1: 2.00923	Sterimol/B2: 2.51637	Sterimol/B3: 4.2731
Sterimol/B4: 7.76017	Sterimol/L: 16.7229

Surface and Volume Properties
Accessible surface: 560.898	Positive charged surface: 422.592	Negative charged surface: 138.306	Volume: 285.125
Hydrophobic surface: 477.722	Hydrophilic surface: 83.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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.