MMsINC Database Search


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MMsINC code: MMs00263106

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCCCC)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1191 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.83229	SlogP: 2.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0172224	Sterimol/B1: 2.37571	Sterimol/B2: 2.37704	Sterimol/B3: 3.59126
Sterimol/B4: 3.8582	Sterimol/L: 15.8016

Surface and Volume Properties
Accessible surface: 437.014	Positive charged surface: 324.154	Negative charged surface: 112.86	Volume: 205.625
Hydrophobic surface: 358.448	Hydrophilic surface: 78.566

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.