MMsINC Database Search


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MMsINC code: MMs00502660

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(C(=O)c1cc(N)c(N2CCC(CC2)C)cc1)C

InChI:

InChI=1/C14H20N2O2/c1-10-5-7-16(8-6-10)13-4-3-11(9-12(13)15)14(17)18-2/h3-4,9-10H,5-8,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.263 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.68427	SlogP: 2.2917	Reactive groups: 0

Topological Properties
Globularity: 0.0616301	Sterimol/B1: 3.05396	Sterimol/B2: 3.61179	Sterimol/B3: 3.62992
Sterimol/B4: 5.31986	Sterimol/L: 15.8565

Surface and Volume Properties
Accessible surface: 487.148	Positive charged surface: 378.68	Negative charged surface: 108.467	Volume: 254
Hydrophobic surface: 367.475	Hydrophilic surface: 119.673

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.