MMsINC Database Search


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MMsINC code: MMs00767055

Type: Tautomer
Formula: C₂₃H₄₂N₄+4

SMILES:

[NH+]1(CCC([NH+]2CC[NH+](CC2)CC)CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H38N4/c1-2-24-16-18-27(19-17-24)23-10-14-26(15-11-23)22-8-12-25(13-9-22)20-21-6-4-3-5-7-21/h3-7,22-23H,2,8-20H2,1H3/p+4

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.061 kcal/mol

Physical Properties
Molecular Weight: 374.617 g/mol	logS: -2.43325	SlogP: -2.6491	Reactive groups: 0

Topological Properties
Globularity: 0.0492284	Sterimol/B1: 3.01434	Sterimol/B2: 3.04435	Sterimol/B3: 4.27169
Sterimol/B4: 6.46231	Sterimol/L: 21.4882

Surface and Volume Properties
Accessible surface: 708.602	Positive charged surface: 592.251	Negative charged surface: 116.351	Volume: 423.5
Hydrophobic surface: 609.361	Hydrophilic surface: 99.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs00767054
CHEMBRIDGE-ZINC04271424