MMsINC Database Search


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MMsINC code: MMs02683831

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(Nc1ccncc1)CCC1CCCCC1

InChI:

InChI=1/C14H20N2O/c17-14(16-13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12/h8-12H,1-7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0221 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.52724	SlogP: 3.3806	Reactive groups: 0

Topological Properties
Globularity: 0.0538616	Sterimol/B1: 2.41634	Sterimol/B2: 2.67702	Sterimol/B3: 3.77337
Sterimol/B4: 4.76624	Sterimol/L: 16.1055

Surface and Volume Properties
Accessible surface: 484.063	Positive charged surface: 381.724	Negative charged surface: 102.339	Volume: 244.5
Hydrophobic surface: 425.409	Hydrophilic surface: 58.654

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.