MMsINC Database Search


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MMsINC code: MMs00321595

Type: Neutral
Formula: C₂₁H₂₅N₂+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C21H25N2/c1-21(2)18-8-6-7-9-19(18)23(5)20(21)15-12-16-10-13-17(14-11-16)22(3)4/h6-15H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.411 kcal/mol

Physical Properties
Molecular Weight: 305.445 g/mol	logS: -4.49868	SlogP: 4.472	Reactive groups: 0

Topological Properties
Globularity: 0.0251837	Sterimol/B1: 2.35923	Sterimol/B2: 2.42219	Sterimol/B3: 4.89292
Sterimol/B4: 6.57353	Sterimol/L: 17.8934

Surface and Volume Properties
Accessible surface: 585.884	Positive charged surface: 413.727	Negative charged surface: 172.157	Volume: 335.375
Hydrophobic surface: 547.325	Hydrophilic surface: 38.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.