MMsINC Database Search


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MMsINC code: MMs00595002

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NC1CCCCCCC1)c1cccnc1

InChI:

InChI=1/C14H20N2O/c17-14(12-7-6-10-15-11-12)16-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5055 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.77445	SlogP: 2.9243	Reactive groups: 0

Topological Properties
Globularity: 0.100371	Sterimol/B1: 2.79623	Sterimol/B2: 3.22885	Sterimol/B3: 4.36075
Sterimol/B4: 4.89023	Sterimol/L: 14.1475

Surface and Volume Properties
Accessible surface: 458.16	Positive charged surface: 333.854	Negative charged surface: 124.306	Volume: 241.125
Hydrophobic surface: 410.35	Hydrophilic surface: 47.81

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.