MMsINC Database Search


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MMsINC code: MMs03700332

Type: Neutral
Formula: C₂₆H₃₃N₂+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C/1\N(c2c(cccc2)C\1(C)C)CCCC)C

InChI:

InChI=1/C26H33N2/c1-7-8-17-28-22-16-12-10-14-20(22)26(4,5)24(28)18-23-25(2,3)19-13-9-11-15-21(19)27(23)6/h9-16,18H,7-8,17H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=984.965 kcal/mol

Physical Properties
Molecular Weight: 373.564 g/mol	logS: -6.22228	SlogP: 6.1744	Reactive groups: 0

Topological Properties
Globularity: 0.259839	Sterimol/B1: 2.2091	Sterimol/B2: 4.38052	Sterimol/B3: 4.88462
Sterimol/B4: 9.7348	Sterimol/L: 15.7663

Surface and Volume Properties
Accessible surface: 627.469	Positive charged surface: 418.354	Negative charged surface: 209.115	Volume: 407.625
Hydrophobic surface: 549.741	Hydrophilic surface: 77.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.