MMsINC Database Search


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MMsINC code: MMs02215888

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCc1c2c(ccc1)cccc2)NCC

InChI:

InChI=1/C14H16N2O/c1-2-15-14(17)16-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.51578 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.57732	SlogP: 2.9253	Reactive groups: 1

Topological Properties
Globularity: 0.0747964	Sterimol/B1: 2.28624	Sterimol/B2: 4.37034	Sterimol/B3: 4.53889
Sterimol/B4: 5.33415	Sterimol/L: 14.5427

Surface and Volume Properties
Accessible surface: 469.74	Positive charged surface: 298.146	Negative charged surface: 163.567	Volume: 235
Hydrophobic surface: 375.173	Hydrophilic surface: 94.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.