MMsINC Database Search


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MMsINC code: MMs00381148

Type: Neutral
Formula: C₂₃H₃₂N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(c1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(20-12-8-5-9-13-20)28-16-14-27(15-17-28)18-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.941 kcal/mol

Physical Properties
Molecular Weight: 392.551 g/mol	logS: -3.44812	SlogP: 1.1745	Reactive groups: 0

Topological Properties
Globularity: 0.112418	Sterimol/B1: 2.43684	Sterimol/B2: 2.87982	Sterimol/B3: 6.01849
Sterimol/B4: 9.40602	Sterimol/L: 17.5101

Surface and Volume Properties
Accessible surface: 673.371	Positive charged surface: 437.839	Negative charged surface: 202.41	Volume: 414.125
Hydrophobic surface: 580.638	Hydrophilic surface: 92.733

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

MMs00381150
ASINEX-ZINC04850119