MMsINC Database Search


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MMsINC code: MMs00881929

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NCCC

InChI:

InChI=1/C11H18N2O2/c1-4-5-12-11(14)10-7-9(15-13-10)6-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.925 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -2.40486	SlogP: 2.01287	Reactive groups: 0

Topological Properties
Globularity: 0.036087	Sterimol/B1: 2.69403	Sterimol/B2: 3.15344	Sterimol/B3: 3.35509
Sterimol/B4: 3.6826	Sterimol/L: 16.2507

Surface and Volume Properties
Accessible surface: 463.9	Positive charged surface: 317.208	Negative charged surface: 146.692	Volume: 216.75
Hydrophobic surface: 322.027	Hydrophilic surface: 141.873

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