MMsINC Database Search


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MMsINC code: MMs00373772

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

OC(CN)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H16N2O/c16-9-11(18)10-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,18H,9-10,16H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5401 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.90429	SlogP: 2.3805	Reactive groups: 0

Topological Properties
Globularity: 0.0679222	Sterimol/B1: 2.86586	Sterimol/B2: 2.90059	Sterimol/B3: 3.23163
Sterimol/B4: 9.05927	Sterimol/L: 12.4253

Surface and Volume Properties
Accessible surface: 466.436	Positive charged surface: 282.546	Negative charged surface: 173.034	Volume: 244.375
Hydrophobic surface: 374.694	Hydrophilic surface: 91.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00373773
ASINEX-ZINC04817269