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PUBCHEM-ZINC04134208

MMsINC code: MMs03093538

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.437 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: 0.0450364	Sterimol/B1: 2.53955	Sterimol/B2: 2.93134	Sterimol/B3: 5.13788
Sterimol/B4: 5.78379	Sterimol/L: 20.2603

Surface and Volume Properties
Accessible surface: 667.61	Positive charged surface: 543.357	Negative charged surface: 124.253	Volume: 407
Hydrophobic surface: 607.007	Hydrophilic surface: 60.603

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:

MMs03093537
PUBCHEM-ZINC04134208