MMsINC Database Search


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MMsINC code: MMs01213104

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NC(CC)C)C

InChI:

InChI=1/C14H20N2O2/c1-5-11(3)15-14(18-4)16-13(17)12-9-7-6-8-10(12)2/h6-9,11H,5H2,1-4H3,(H,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0455 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.42002	SlogP: 2.52572	Reactive groups: 0

Topological Properties
Globularity: 0.207427	Sterimol/B1: 2.16138	Sterimol/B2: 2.47719	Sterimol/B3: 6.11883
Sterimol/B4: 7.54496	Sterimol/L: 13.4078

Surface and Volume Properties
Accessible surface: 510.242	Positive charged surface: 352.802	Negative charged surface: 157.44	Volume: 261.5
Hydrophobic surface: 438.808	Hydrophilic surface: 71.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.