MMsINC Database Search


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MMsINC code: MMs00391059

Type: Neutral
Formula: C₂₃H₃₂N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(C(C)C)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C23H30N6/c1-19(2)22(23-24-25-26-29(23)18-21-11-7-4-8-12-21)28-15-13-27(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/p+2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.153 kcal/mol

Physical Properties
Molecular Weight: 392.551 g/mol	logS: -3.19724	SlogP: 1.0304	Reactive groups: 0

Topological Properties
Globularity: 0.157018	Sterimol/B1: 2.56563	Sterimol/B2: 4.46057	Sterimol/B3: 5.22749
Sterimol/B4: 9.34623	Sterimol/L: 15.8062

Surface and Volume Properties
Accessible surface: 665.622	Positive charged surface: 427.481	Negative charged surface: 204.439	Volume: 417.625
Hydrophobic surface: 568.343	Hydrophilic surface: 97.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00391060
ASINEX-ZINC04873060