MMsINC Database Search


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MMsINC code: MMs02683511

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCc1ccncc1)CCc1ccccc1

InChI:

InChI=1/C15H16N2O/c18-15(7-6-13-4-2-1-3-5-13)17-12-14-8-10-16-11-9-14/h1-5,8-11H,6-7,12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5174 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -1.98416	SlogP: 2.59697	Reactive groups: 0

Topological Properties
Globularity: 0.067755	Sterimol/B1: 2.23166	Sterimol/B2: 3.62195	Sterimol/B3: 3.62306
Sterimol/B4: 5.07864	Sterimol/L: 16.1146

Surface and Volume Properties
Accessible surface: 507.158	Positive charged surface: 339.582	Negative charged surface: 167.576	Volume: 250.125
Hydrophobic surface: 438.578	Hydrophilic surface: 68.58

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.