MMsINC Database Search


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MMsINC code: MMs00381680

Type: Ionized
Formula: C₁₇H₂₈N₇+

SMILES:

[NH+]1(CCN(CC1)Cc1nnnn1C(CC)(C)C)Cc1ccncc1

InChI:

InChI=1/C17H27N7/c1-4-17(2,3)24-16(19-20-21-24)14-23-11-9-22(10-12-23)13-15-5-7-18-8-6-15/h5-8H,4,9-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3043 kcal/mol

Physical Properties
Molecular Weight: 330.46 g/mol	logS: -0.64824	SlogP: 0.9582	Reactive groups: 0

Topological Properties
Globularity: 0.105855	Sterimol/B1: 2.39446	Sterimol/B2: 3.25015	Sterimol/B3: 5.53557
Sterimol/B4: 6.43169	Sterimol/L: 17.0871

Surface and Volume Properties
Accessible surface: 595.468	Positive charged surface: 436.907	Negative charged surface: 125.108	Volume: 345.25
Hydrophobic surface: 474.329	Hydrophilic surface: 121.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00381678
ASINEX-ZINC04850355