MMsINC Database Search


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MMsINC code: MMs02621286

Type: Neutral
Formula: C₂₂H₂₇N₂+

SMILES:

[N+]1(CCc2n(c3c(c2C1)cccc3)Cc1ccccc1)(C(C)C)C

InChI:

InChI=1/C22H27N2/c1-17(2)24(3)14-13-22-20(16-24)19-11-7-8-12-21(19)23(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3/q+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.594 kcal/mol

Physical Properties
Molecular Weight: 319.472 g/mol	logS: -4.06897	SlogP: 5.13347	Reactive groups: 0

Topological Properties
Globularity: 0.148103	Sterimol/B1: 2.91781	Sterimol/B2: 4.81946	Sterimol/B3: 5.24965
Sterimol/B4: 6.9671	Sterimol/L: 14.4374

Surface and Volume Properties
Accessible surface: 565.733	Positive charged surface: 370.377	Negative charged surface: 188.94	Volume: 345
Hydrophobic surface: 497.439	Hydrophilic surface: 68.294

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

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.