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MMsINC code: MMs02316168

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(N)C(CCCC)c1ncccc1

InChI:

InChI=1/C11H16N2O/c1-2-3-6-9(11(12)14)10-7-4-5-8-13-10/h4-5,7-9H,2-3,6H2,1H3,(H2,12,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1527 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.34068	SlogP: 1.8407	Reactive groups: 0

Topological Properties
Globularity: 0.10159	Sterimol/B1: 3.19153	Sterimol/B2: 3.21494	Sterimol/B3: 3.45712
Sterimol/B4: 5.38556	Sterimol/L: 13.4564

Surface and Volume Properties
Accessible surface: 421.96	Positive charged surface: 304.238	Negative charged surface: 117.723	Volume: 201.25
Hydrophobic surface: 305.158	Hydrophilic surface: 116.802

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.