MMsINC Database Search


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MMsINC code: MMs01636133

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(NCCCCC)c1nc2c(cc1)cccc2

InChI:

InChI=1/C15H18N2O/c1-2-3-6-11-16-15(18)14-10-9-12-7-4-5-8-13(12)17-14/h4-5,7-10H,2-3,6,11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6716 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.83189	SlogP: 3.1548	Reactive groups: 0

Topological Properties
Globularity: 0.0112973	Sterimol/B1: 2.37519	Sterimol/B2: 2.37598	Sterimol/B3: 4.25049
Sterimol/B4: 5.27352	Sterimol/L: 17.3678

Surface and Volume Properties
Accessible surface: 519.69	Positive charged surface: 341.724	Negative charged surface: 171.997	Volume: 252.5
Hydrophobic surface: 426.867	Hydrophilic surface: 92.823

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.