MMsINC Database Search


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MMsINC code: MMs02663357

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCC(C)C)c1cccnc1

InChI:

InChI=1/C11H16N2O/c1-9(2)5-7-13-11(14)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9595 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.83229	SlogP: 1.8575	Reactive groups: 0

Topological Properties
Globularity: 0.0335407	Sterimol/B1: 2.44658	Sterimol/B2: 2.63908	Sterimol/B3: 3.59466
Sterimol/B4: 4.61656	Sterimol/L: 14.6504

Surface and Volume Properties
Accessible surface: 430.382	Positive charged surface: 306.872	Negative charged surface: 123.51	Volume: 205.5
Hydrophobic surface: 327.743	Hydrophilic surface: 102.639

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.