MMsINC Database Search


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MMsINC code: MMs02523497

Type: Neutral
Formula: C₂₃H₂₉N₇+2

SMILES:

[nH+]1c2c(n(c1C)C1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1)cccc2

InChI:

InChI=1/C23H27N7/c1-18-24-21-9-5-6-10-22(21)30(18)20-12-14-28(15-13-20)17-23-25-26-27-29(23)16-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6342 kcal/mol

Physical Properties
Molecular Weight: 403.534 g/mol	logS: -3.36605	SlogP: 2.04129	Reactive groups: 0

Topological Properties
Globularity: 0.115412	Sterimol/B1: 2.86975	Sterimol/B2: 3.66358	Sterimol/B3: 6.61533
Sterimol/B4: 7.32042	Sterimol/L: 17.4955

Surface and Volume Properties
Accessible surface: 703.516	Positive charged surface: 440.88	Negative charged surface: 228.657	Volume: 410.5
Hydrophobic surface: 601.006	Hydrophilic surface: 102.51

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

MMs02523498
NIH-ZINC01371003