MMsINC Database Search


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MMsINC code: MMs00070808

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N2CCNC2(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H14N2O/c19-15-13-8-4-5-9-14(13)16(17-10-11-18(15)16)12-6-2-1-3-7-12/h1-9,17H,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2983 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.28706	SlogP: 2.2582	Reactive groups: 0

Topological Properties
Globularity: 0.348856	Sterimol/B1: 2.14927	Sterimol/B2: 3.48714	Sterimol/B3: 4.46209
Sterimol/B4: 7.11987	Sterimol/L: 11.7636

Surface and Volume Properties
Accessible surface: 451.065	Positive charged surface: 270.213	Negative charged surface: 180.853	Volume: 244.375
Hydrophobic surface: 394.775	Hydrophilic surface: 56.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.