MMsINC Database Search


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MMsINC code: MMs03386982

Type: Ionized
Formula: C₁₇H₂₇N₅O+2

SMILES:

O1CC[NH+](CC1)CCN1CN(C[n+]2c3c([nH]c12)cccc3)CC

InChI:

InChI=1/C17H25N5O/c1-2-19-13-21(8-7-20-9-11-23-12-10-20)17-18-15-5-3-4-6-16(15)22(17)14-19/h3-6H,2,7-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1075 kcal/mol

Physical Properties
Molecular Weight: 317.437 g/mol	logS: -2.15327	SlogP: -0.3062	Reactive groups: 0

Topological Properties
Globularity: 0.0642063	Sterimol/B1: 2.57355	Sterimol/B2: 2.60997	Sterimol/B3: 4.21891
Sterimol/B4: 10.3644	Sterimol/L: 15.8819

Surface and Volume Properties
Accessible surface: 594.193	Positive charged surface: 481.55	Negative charged surface: 112.642	Volume: 327.625
Hydrophobic surface: 484.117	Hydrophilic surface: 110.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

MMs03386981
PUBCHEM-ZINC05790829