MMsINC Database Search


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MMsINC code: MMs00752846

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.72184 kcal/mol

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

Topological Properties
Globularity: 0.0401543	Sterimol/B1: 2.23274	Sterimol/B2: 2.6621	Sterimol/B3: 3.66705
Sterimol/B4: 8.0699	Sterimol/L: 16.718

Surface and Volume Properties
Accessible surface: 553.861	Positive charged surface: 422.237	Negative charged surface: 131.624	Volume: 284
Hydrophobic surface: 473.897	Hydrophilic surface: 79.964

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.