MMsINC Database Search


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MMsINC code: MMs03916463

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

N=1c2c(cccc2)\C(=C\C=C/2\N(c3c(cccc3)C\2(C)C)C)\C=1C

InChI:

InChI=1/C22H22N2/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4/h5-14H,1-4H3/b16-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.18 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.36622	SlogP: 5.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0346269	Sterimol/B1: 2.38787	Sterimol/B2: 3.59087	Sterimol/B3: 3.65668
Sterimol/B4: 7.70571	Sterimol/L: 17.1427

Surface and Volume Properties
Accessible surface: 567.302	Positive charged surface: 345.911	Negative charged surface: 221.392	Volume: 331.25
Hydrophobic surface: 509.677	Hydrophilic surface: 57.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.