MMsINC Database Search


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MMsINC code: MMs00117274

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCc1cccnc1)CC1CCCCC1

InChI:

InChI=1/C14H20N2O/c17-14(9-12-5-2-1-3-6-12)16-11-13-7-4-8-15-10-13/h4,7-8,10,12H,1-3,5-6,9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0882 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.95606	SlogP: 2.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0574142	Sterimol/B1: 2.28315	Sterimol/B2: 3.34103	Sterimol/B3: 4.42992
Sterimol/B4: 4.4957	Sterimol/L: 16.2861

Surface and Volume Properties
Accessible surface: 490.032	Positive charged surface: 376.548	Negative charged surface: 113.483	Volume: 246.125
Hydrophobic surface: 430.857	Hydrophilic surface: 59.175

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.