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CHEMDIV-ZINC04134213

MMsINC code: MMs00928503

Type: Tautomer
Formula: C₂₃H₄₀N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1CC(CCC1)C

InChI:

InChI=1/C23H37N3/c1-20-6-5-9-23(18-20)26-16-14-25(15-17-26)22-10-12-24(13-11-22)19-21-7-3-2-4-8-21/h2-4,7-8,20,22-23H,5-6,9-19H2,1H3/p+3/t20-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.74 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.594 g/mol	logS: -3.66652	SlogP: -0.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0700199	Sterimol/B1: 2.42027	Sterimol/B2: 4.20035	Sterimol/B3: 5.046
Sterimol/B4: 5.76745	Sterimol/L: 19.4005

Surface and Volume Properties
Accessible surface: 678.022	Positive charged surface: 550.806	Negative charged surface: 127.216	Volume: 407
Hydrophobic surface: 608.153	Hydrophilic surface: 69.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 2

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:

MMs00928502
CHEMDIV-ZINC04134213