MMsINC Database Search


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MMsINC code: MMs01100357

Type: Neutral
Formula: C₂₃H₂₃N₂+

SMILES:

[n+]1(cc(cc2c1cccc2)-c1nc2c(cc1)cccc2)CCC(C)C

InChI:

InChI=1/C23H23N2/c1-17(2)13-14-25-16-20(15-19-8-4-6-10-23(19)25)22-12-11-18-7-3-5-9-21(18)24-22/h3-12,15-17H,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.768 kcal/mol

Physical Properties
Molecular Weight: 327.451 g/mol	logS: -6.38618	SlogP: 5.655	Reactive groups: 0

Topological Properties
Globularity: 0.0345479	Sterimol/B1: 2.40286	Sterimol/B2: 3.53262	Sterimol/B3: 4.15537
Sterimol/B4: 8.4744	Sterimol/L: 16.4192

Surface and Volume Properties
Accessible surface: 617.886	Positive charged surface: 366.421	Negative charged surface: 233.941	Volume: 344.25
Hydrophobic surface: 536.797	Hydrophilic surface: 81.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.