MMsINC Database Search


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MMsINC code: MMs03210569

Type: Neutral
Formula: C₂₃H₂₆N₃+

SMILES:

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

InChI:

InChI=1/C23H26N3/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24/h5-6,8-15H,7,17H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.56 kcal/mol

Physical Properties
Molecular Weight: 344.482 g/mol	logS: -4.75797	SlogP: 4.75588	Reactive groups: 0

Topological Properties
Globularity: 0.0295534	Sterimol/B1: 2.41231	Sterimol/B2: 2.42115	Sterimol/B3: 4.79993
Sterimol/B4: 7.51595	Sterimol/L: 18.8976

Surface and Volume Properties
Accessible surface: 643.284	Positive charged surface: 426.374	Negative charged surface: 216.91	Volume: 369.375
Hydrophobic surface: 516.366	Hydrophilic surface: 126.918

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.