MMsINC Database Search


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MMsINC code: MMs00381199

Type: Neutral
Formula: C₂₄H₃₄N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C

InChI:

InChI=1/C24H32N6/c1-19-10-12-21(13-11-19)22(23-25-26-27-30(23)24(2,3)4)29-16-14-28(15-17-29)18-20-8-6-5-7-9-20/h5-13,22H,14-18H2,1-4H3/p+2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.005 kcal/mol

Physical Properties
Molecular Weight: 406.578 g/mol	logS: -3.92204	SlogP: 1.48292	Reactive groups: 0

Topological Properties
Globularity: 0.111074	Sterimol/B1: 2.08364	Sterimol/B2: 4.1407	Sterimol/B3: 4.76237
Sterimol/B4: 10.8192	Sterimol/L: 17.3203

Surface and Volume Properties
Accessible surface: 706.725	Positive charged surface: 466.532	Negative charged surface: 206.875	Volume: 436.125
Hydrophobic surface: 614.037	Hydrophilic surface: 92.688

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

MMs00381200
ASINEX-ZINC04850141