MMsINC Database Search


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MMsINC code: MMs00488722

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(c1cc(N)c(cc1)C)c1cc(N)c(cc1)C

InChI:

InChI=1/C15H16N2O/c1-9-3-5-11(7-13(9)16)15(18)12-6-4-10(2)14(17)8-12/h3-8H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6696 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.22039	SlogP: 2.69884	Reactive groups: 0

Topological Properties
Globularity: 0.0364355	Sterimol/B1: 2.44335	Sterimol/B2: 3.13178	Sterimol/B3: 3.27996
Sterimol/B4: 5.73578	Sterimol/L: 14.283

Surface and Volume Properties
Accessible surface: 468.907	Positive charged surface: 289.382	Negative charged surface: 179.525	Volume: 243.375
Hydrophobic surface: 336.009	Hydrophilic surface: 132.898

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.