MMsINC Database Search


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MMsINC code: MMs03790646

Type: Ionized
Formula: C₂₄H₃₃N₅+2

SMILES:

[NH+]1(CCC[NH+](CC1)Cc1nc(ccc1)C)Cc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C24H31N5/c1-19-9-7-10-22(25-19)17-27-13-8-14-28(16-15-27)18-24-20(2)26-29(21(24)3)23-11-5-4-6-12-23/h4-7,9-12H,8,13-18H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.453 kcal/mol

Physical Properties
Molecular Weight: 391.563 g/mol	logS: -3.21281	SlogP: 1.59906	Reactive groups: 0

Topological Properties
Globularity: 0.0705657	Sterimol/B1: 2.78894	Sterimol/B2: 3.40738	Sterimol/B3: 5.01138
Sterimol/B4: 7.00337	Sterimol/L: 20.6421

Surface and Volume Properties
Accessible surface: 703.648	Positive charged surface: 483.105	Negative charged surface: 220.544	Volume: 419.625
Hydrophobic surface: 663.48	Hydrophilic surface: 40.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03790645
PUBCHEM-ZINC06547462