MMsINC Database Search


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MMsINC code: MMs03315063

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

N(=C(/Nc1ccc(cc1)C)\c1ccc(cc1)C)/c1ccc(cc1)C

InChI:

InChI=1/C22H22N2/c1-16-4-10-19(11-5-16)22(23-20-12-6-17(2)7-13-20)24-21-14-8-18(3)9-15-21/h4-15H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.861 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -6.69526	SlogP: 5.80226	Reactive groups: 0

Topological Properties
Globularity: 0.0694016	Sterimol/B1: 2.55358	Sterimol/B2: 3.50647	Sterimol/B3: 3.55537
Sterimol/B4: 9.4196	Sterimol/L: 15.625

Surface and Volume Properties
Accessible surface: 605.868	Positive charged surface: 375.479	Negative charged surface: 230.389	Volume: 335.875
Hydrophobic surface: 586.853	Hydrophilic surface: 19.015

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.