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PUBCHEM-ZINC04134209

MMsINC code: MMs03093540

Type: Ionized
Formula: C₂₃H₄₀N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)C1CCCCC1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.594 g/mol	logS: -3.35307	SlogP: -0.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0707242	Sterimol/B1: 2.29223	Sterimol/B2: 3.69135	Sterimol/B3: 5.33377
Sterimol/B4: 6.27872	Sterimol/L: 19.7125

Surface and Volume Properties
Accessible surface: 675.182	Positive charged surface: 546.825	Negative charged surface: 128.357	Volume: 404
Hydrophobic surface: 613.387	Hydrophilic surface: 61.795

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:

MMs03093539
PUBCHEM-ZINC04134209