MMsINC Database Search


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MMsINC code: MMs02292688

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

[nH]1c2c(c3cc(ccc13)C)c(c1c(ccnc1)c2C)C

InChI:

InChI=1/C18H16N2/c1-10-4-5-16-14(8-10)17-11(2)15-9-19-7-6-13(15)12(3)18(17)20-16/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.399 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -5.24951	SlogP: 4.79456	Reactive groups: 0

Topological Properties
Globularity: 0.0123371	Sterimol/B1: 2.10451	Sterimol/B2: 2.5123	Sterimol/B3: 3.77005
Sterimol/B4: 5.86581	Sterimol/L: 14.7943

Surface and Volume Properties
Accessible surface: 480.531	Positive charged surface: 290.178	Negative charged surface: 167.567	Volume: 264.375
Hydrophobic surface: 448.86	Hydrophilic surface: 31.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.