MMsINC Database Search


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MMsINC code: MMs00804503

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NCC1CCCCC1)c1cccnc1

InChI:

InChI=1/C13H18N2O/c16-13(12-7-4-8-14-10-12)15-9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4667 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.44724	SlogP: 2.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0424736	Sterimol/B1: 3.03908	Sterimol/B2: 3.27186	Sterimol/B3: 3.89507
Sterimol/B4: 3.98706	Sterimol/L: 14.6524

Surface and Volume Properties
Accessible surface: 456.701	Positive charged surface: 341.621	Negative charged surface: 115.081	Volume: 228.625
Hydrophobic surface: 401.924	Hydrophilic surface: 54.777

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.