MMsINC Database Search


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MMsINC code: MMs02214318

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ncccc1)C(CC)CC

InChI:

InChI=1/C11H16N2O/c1-3-9(4-2)11(14)13-10-7-5-6-8-12-10/h5-9H,3-4H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6671 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.08143	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.121286	Sterimol/B1: 2.57347	Sterimol/B2: 2.64691	Sterimol/B3: 4.20195
Sterimol/B4: 4.52951	Sterimol/L: 13.306

Surface and Volume Properties
Accessible surface: 418.48	Positive charged surface: 285.499	Negative charged surface: 132.981	Volume: 201.875
Hydrophobic surface: 322.331	Hydrophilic surface: 96.149

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.