MMsINC Database Search


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MMsINC code: MMs03789830

Type: Ionized
Formula: C₂₂H₂₇N₃+2

SMILES:

[NH2+]1CCC[NH+](CC1)C(c1ccc(cc1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H25N3/c1-17-7-9-19(10-8-17)22(25-15-4-13-23-14-16-25)21-12-11-18-5-2-3-6-20(18)24-21/h2-3,5-12,22-23H,4,13-16H2,1H3/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.634 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -4.30838	SlogP: 1.58012	Reactive groups: 0

Topological Properties
Globularity: 0.191165	Sterimol/B1: 2.76594	Sterimol/B2: 3.57579	Sterimol/B3: 5.03186
Sterimol/B4: 8.56215	Sterimol/L: 15.0277

Surface and Volume Properties
Accessible surface: 610.115	Positive charged surface: 427.997	Negative charged surface: 176.391	Volume: 359.25
Hydrophobic surface: 548.163	Hydrophilic surface: 61.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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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Parent related molecule:

MMs03789829
PUBCHEM-ZINC06546577