MMsINC Database Search


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MMsINC code: MMs01813363

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(N(CCCC)CCCC)c1ccc(N)cc1

InChI:

InChI=1/C15H24N2O/c1-3-5-11-17(12-6-4-2)15(18)13-7-9-14(16)10-8-13/h7-10H,3-6,11-12,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2718 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.2343	SlogP: 3.3112	Reactive groups: 0

Topological Properties
Globularity: 0.0626457	Sterimol/B1: 2.48096	Sterimol/B2: 4.03083	Sterimol/B3: 4.14674
Sterimol/B4: 7.58253	Sterimol/L: 15.3101

Surface and Volume Properties
Accessible surface: 523.171	Positive charged surface: 370.571	Negative charged surface: 152.6	Volume: 270.875
Hydrophobic surface: 386.864	Hydrophilic surface: 136.307

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.