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MMsINC code: MMs02093947

Type: Neutral
Formula: C₂₂H₂₇N₃+2

SMILES:

[NH2+]1CCc2c([nH]c3c2cccc3)C12CC[NH+](CC2)Cc1ccccc1

InChI:

InChI=1/C22H25N3/c1-2-6-17(7-3-1)16-25-14-11-22(12-15-25)21-19(10-13-23-22)18-8-4-5-9-20(18)24-21/h1-9,23-24H,10-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9112 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -3.92146	SlogP: 1.93947	Reactive groups: 0

Topological Properties
Globularity: 0.0933128	Sterimol/B1: 2.4906	Sterimol/B2: 3.52894	Sterimol/B3: 5.81926
Sterimol/B4: 6.80466	Sterimol/L: 17.457

Surface and Volume Properties
Accessible surface: 599.701	Positive charged surface: 423.159	Negative charged surface: 170.799	Volume: 352.75
Hydrophobic surface: 538.824	Hydrophilic surface: 60.877

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02093948
KEYORGANICS-ZINC01381949