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MMsINC code: MMs00391992

Type: Neutral
Formula: C₂₄H₃₄N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1nnnn1CCC(C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H32N6/c1-20(2)13-14-30-23(25-26-27-30)19-28-15-17-29(18-16-28)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,13-19H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.289 kcal/mol

Physical Properties
Molecular Weight: 406.578 g/mol	logS: -4.02591	SlogP: 1.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0621193	Sterimol/B1: 4.25708	Sterimol/B2: 4.29982	Sterimol/B3: 4.54613
Sterimol/B4: 7.67241	Sterimol/L: 18.3105

Surface and Volume Properties
Accessible surface: 740.807	Positive charged surface: 490.381	Negative charged surface: 215.995	Volume: 433.5
Hydrophobic surface: 637.168	Hydrophilic surface: 103.639

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

MMs00391993
ASINEX-ZINC04875019