MMsINC Database Search


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MMsINC code: MMs00385770

Type: Ionized
Formula: C₂₁H₂₇N₆O+

SMILES:

O(C)c1ccc(N2CC[NH+](CC2)Cc2nnnn2CCc2ccccc2)cc1

InChI:

InChI=1/C21H26N6O/c1-28-20-9-7-19(8-10-20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.944 kcal/mol

Physical Properties
Molecular Weight: 379.488 g/mol	logS: -2.65869	SlogP: 1.36227	Reactive groups: 0

Topological Properties
Globularity: 0.0356269	Sterimol/B1: 3.49091	Sterimol/B2: 3.57008	Sterimol/B3: 3.82771
Sterimol/B4: 7.70873	Sterimol/L: 20.6855

Surface and Volume Properties
Accessible surface: 689.59	Positive charged surface: 459.234	Negative charged surface: 196.151	Volume: 386.375
Hydrophobic surface: 609.699	Hydrophilic surface: 79.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00385769
ASINEX-ZINC04857078