MMsINC Database Search


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MMsINC code: MMs03003111

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(C(CC)C)C(CC)C)c1ccncc1

InChI:

InChI=1/C14H22N2O/c1-5-11(3)16(12(4)6-2)14(17)13-7-9-15-10-8-13/h7-12H,5-6H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=389.783 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.87926	SlogP: 3.1208	Reactive groups: 0

Topological Properties
Globularity: 0.236917	Sterimol/B1: 2.13728	Sterimol/B2: 3.25062	Sterimol/B3: 4.46048
Sterimol/B4: 7.7105	Sterimol/L: 11.693

Surface and Volume Properties
Accessible surface: 438.555	Positive charged surface: 308.145	Negative charged surface: 130.41	Volume: 243.25
Hydrophobic surface: 330.084	Hydrophilic surface: 108.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.