MMsINC Database Search


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MMsINC code: MMs03086927

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1(c2c(cc(cc2)CNc2ccccc2C)c2c1cccc2)CC

InChI:

InChI=1/C22H22N2/c1-3-24-21-11-7-5-9-18(21)19-14-17(12-13-22(19)24)15-23-20-10-6-4-8-16(20)2/h4-14,23H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8822 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.46751	SlogP: 6.26772	Reactive groups: 0

Topological Properties
Globularity: 0.0923877	Sterimol/B1: 2.34902	Sterimol/B2: 3.53222	Sterimol/B3: 4.63924
Sterimol/B4: 8.35934	Sterimol/L: 17.1083

Surface and Volume Properties
Accessible surface: 601.364	Positive charged surface: 357.359	Negative charged surface: 234.133	Volume: 336.125
Hydrophobic surface: 570.778	Hydrophilic surface: 30.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.