MMsINC Database Search


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MMsINC code: MMs00121189

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NCc1cccnc1)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3539 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.12739	SlogP: 2.5445	Reactive groups: 0

Topological Properties
Globularity: 0.077162	Sterimol/B1: 2.3856	Sterimol/B2: 4.00722	Sterimol/B3: 4.01009
Sterimol/B4: 4.67856	Sterimol/L: 14.3953

Surface and Volume Properties
Accessible surface: 459.861	Positive charged surface: 347.586	Negative charged surface: 112.275	Volume: 229.75
Hydrophobic surface: 401.996	Hydrophilic surface: 57.865

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.