MMsINC Database Search


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MMsINC code: MMs02228063

Type: Neutral
Formula: C₂₂H₃₁N₃+2

SMILES:

[N+](CCC[n+]1ccc(cc1)CCc1c2c(n(c1)C)cccc2)(C)(C)C

InChI:

InChI=1/C22H31N3/c1-23-18-20(21-8-5-6-9-22(21)23)11-10-19-12-15-24(16-13-19)14-7-17-25(2,3)4/h5-6,8-9,12-13,15-16,18H,7,10-11,14,17H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0559 kcal/mol

Physical Properties
Molecular Weight: 337.511 g/mol	logS: -2.3274	SlogP: 3.97284	Reactive groups: 0

Topological Properties
Globularity: 0.0311729	Sterimol/B1: 2.40946	Sterimol/B2: 3.13361	Sterimol/B3: 4.18904
Sterimol/B4: 7.60356	Sterimol/L: 20.1728

Surface and Volume Properties
Accessible surface: 667.294	Positive charged surface: 534.496	Negative charged surface: 128.047	Volume: 375.75
Hydrophobic surface: 565.932	Hydrophilic surface: 101.362

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.